# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MaDi333_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538786'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_MaDi333_AlGe_a      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00662 Ang.
RESPONSE: very thin and poorly diffracting crystal
;
_vrf_PLAT911_MaDi333_AlGe_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         26 Report
RESPONSE: reflections hidden by beamstop
;
_vrf_PLAT972_MaDi333_AlGe_a      
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From Br9_1          -1.53 eA-3
RESPONSE: heavy atom absorption
;

_audit_creation_method           'CIF-fill 1.4p (K.Radacki, 2005-23)'
_audit_creation_date             2023-12-07
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C16 H16 B2 Br2'
_chemical_formula_sum            'C16 H16 B2 Br2'
_chemical_formula_weight         389.73
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   9.6057(3)
_cell_length_b                   9.6622(4)
_cell_length_c                   10.3382(4)
_cell_angle_alpha                63.110(4)
_cell_angle_beta                 88.157(3)
_cell_angle_gamma                66.225(4)
_cell_volume                     769.77(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5863
_cell_measurement_theta_min      4.8670
_cell_measurement_theta_max      73.6890

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.530
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0381
-1 0 0 0.0288
1 0 0 0.0642
1 0 1 0.0358
-1 -1 1 0.0519
1 1 -1 0.0573
-1 -1 -1 0.0481
1 1 1 0.0500
0 -1 1 0.0346
0 1 -1 0.0247
0 -1 0 0.0059
0 1 0 0.0138
1 -1 -1 0.0590
0 -1 -1 0.0372
0 1 1 0.0522
-1 1 -1 0.0263

_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.880
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     47.00 132.00   0.50    0.05    --   82.26  15.00   0.00  170
  2  ω     66.00  93.00   0.50    0.05    --   58.15  15.00 -30.00   54
  3  ω     46.00 105.00   0.50    0.05    --   82.26  15.00  90.00  118
  4  ω     48.00 133.00   0.50    0.05    --   82.26  15.00 -90.00  170
  5  ω    102.00 133.00   0.50    0.05    --   82.26  15.00-180.00   62
  6  ω     47.00  96.00   0.50    0.05    --   82.26  15.00-180.00   98
  7  ω     28.00  53.00   0.50    0.05    --   71.06 -95.00-180.00   50
  8  ω     28.00  65.00   0.50    0.05    --   71.06 -95.00 -90.00   74
  9  ω     60.00  92.00   0.50    0.05    --   82.26-112.00-120.00   64
 10  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00-120.00  100
 11  ω     37.00  62.00   0.50    0.05    --   82.26-112.00   0.00   50
 12  ω     17.00  42.00   0.50    0.05    --   58.15 -95.00-120.00   50
 13  ω     68.00  93.00   0.50    0.05    --   85.25 -97.00  81.14   50
 14  ω     41.00  86.00   0.50    0.05    --   82.26 -95.00 150.00   90
 15  ω     40.00  65.00   0.50    0.05    --   82.26 -95.00 120.00   50
 16  ω     44.00  93.00   0.50    0.05    --   85.25 -97.00 110.84   98
 17  ω     16.00  56.00   0.50    0.05    --   58.15 -95.00  90.00   80
 18  ω     40.00  66.00   0.50    0.05    --   82.26 -95.00  60.00   52
 19  ω     49.00  90.00   0.50    0.05    --   82.26 -95.00  30.00   82
 20  ω     17.00  62.00   0.50    0.05    --   58.15 -95.00 -30.00   90
 21  ω     40.00  65.00   0.50    0.05    --   82.26 -95.00   0.00   50
 22  ω     60.00  90.00   0.50    0.05    --   82.26 -95.00 -30.00   60
 23  ω     45.00  88.00   0.50    0.05    --   82.26 -95.00 -60.00   86
 24  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00-180.00  100
 25  ω    -98.00 -35.00   0.50    0.05    --  -79.50 119.00-143.09  126
 26  ω    -92.00 -65.00   0.50    0.05    --  -76.37 112.00 -30.00   54
 27  ω    -64.00 -39.00   0.50    0.05    --  -76.37 112.00 -30.00   50
 28  ω    -97.00 -41.00   0.50    0.05    --  -79.50 115.00  18.14  112
 29  ω    -96.00 -45.00   0.50    0.05    --  -79.50 118.00  95.07  102
 30  ω    -75.00 -32.00   0.50    0.05    --  -76.37 112.00 150.00   86
 31  ω   -125.00 -40.00   0.50    0.05    --  -76.37 -15.00   0.00  170
 32  ω   -126.00 -47.00   0.50    0.05    --  -76.37 -15.00  90.00  158
 33  ω    -57.00 -31.00   0.50    0.05    --  -60.16 -15.00 -90.00   52
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0181106000
_diffrn_orient_matrix_UB_12      0.1549709000
_diffrn_orient_matrix_UB_13      -0.0082392000
_diffrn_orient_matrix_UB_21      -0.1415203000
_diffrn_orient_matrix_UB_22      0.0400488000
_diffrn_orient_matrix_UB_23      0.0747312000
_diffrn_orient_matrix_UB_31      0.1069273000
_diffrn_orient_matrix_UB_32      -0.1176332000
_diffrn_orient_matrix_UB_33      0.1524518000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            8723
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.880
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2886
_reflns_number_gt                2515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0788P)²+0.5619P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2886
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.124
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5878(5) 0.3148(6) 0.5607(5) 0.0267(9) Uani 1 1 d . . . . .
C1_1 C 0.4514(5) 0.3824(5) 0.6331(4) 0.0274(8) Uani 1 1 d . . . . .
C2_1 C 0.4062(5) 0.2756(5) 0.7528(4) 0.0283(8) Uani 1 1 d . . . . .
H2_1 H 0.459542 0.154427 0.789932 0.034 Uiso 1 1 calc R U . . .
C3_1 C 0.2867(5) 0.3382(6) 0.8199(4) 0.0294(9) Uani 1 1 d . . . . .
C4_1 C 0.2067(5) 0.5165(6) 0.7652(4) 0.0303(9) Uani 1 1 d . . . . .
C5_1 C 0.2476(5) 0.6252(6) 0.6435(4) 0.0275(8) Uani 1 1 d . . . . .
H5_1 H 0.191175 0.746282 0.604912 0.033 Uiso 1 1 calc R U . . .
Br9_1 Br 0.71171(5) 0.06876(5) 0.64553(4) 0.03432(17) Uani 1 1 d . . . . .
C6_1 C 0.3677(5) 0.5635(5) 0.5762(4) 0.0259(8) Uani 1 1 d . . . . .
C7_1 C 0.2464(5) 0.2154(6) 0.9508(4) 0.0372(10) Uani 1 1 d . . . . .
H7A_1 H 0.137115 0.242599 0.929266 0.056 Uiso 1 1 calc R U . . .
H7B_1 H 0.264886 0.226792 1.037355 0.056 Uiso 1 1 calc R U . . .
H7C_1 H 0.311045 0.096869 0.970713 0.056 Uiso 1 1 calc R U . . .
C8_1 C 0.0776(5) 0.5916(6) 0.8349(5) 0.0357(10) Uani 1 1 d . . . . .
H8A_1 H 0.038489 0.717277 0.784663 0.054 Uiso 1 1 calc R U . . .
H8B_1 H 0.116778 0.544601 0.939475 0.054 Uiso 1 1 calc R U . . .
H8C_1 H -0.006363 0.561562 0.826009 0.054 Uiso 1 1 calc R U . . .
Br10_2 Br 0.13927(5) 0.06463(5) 0.68884(5) 0.03437(17) Uani 1 1 d . . . . .
B1_2 B 0.0619(5) 0.3129(6) 0.5818(5) 0.0256(9) Uani 1 1 d . . . . .
C2_2 C 0.1365(5) 0.3944(5) 0.4513(4) 0.0240(8) Uani 1 1 d . . . . .
C3_2 C 0.2622(4) 0.2970(5) 0.4085(4) 0.0253(8) Uani 1 1 d . . . . .
H3_2 H 0.304800 0.174822 0.463382 0.030 Uiso 1 1 calc R U . . .
C4_2 C 0.3272(5) 0.3711(5) 0.2895(4) 0.0260(8) Uani 1 1 d . . . . .
C5_2 C 0.2665(4) 0.5516(5) 0.2083(4) 0.0264(8) Uani 1 1 d . . . . .
C6_2 C 0.1429(5) 0.6500(5) 0.2513(4) 0.0272(8) Uani 1 1 d . . . . .
H6_2 H 0.102479 0.772010 0.197282 0.033 Uiso 1 1 calc R U . . .
C7_2 C 0.0762(4) 0.5772(5) 0.3699(4) 0.0242(8) Uani 1 1 d . . . . .
C8_2 C 0.4620(5) 0.2586(6) 0.2486(5) 0.0323(9) Uani 1 1 d . . . . .
H8A_2 H 0.434299 0.286414 0.146481 0.048 Uiso 1 1 calc R U . . .
H8B_2 H 0.487144 0.137060 0.314720 0.048 Uiso 1 1 calc R U . . .
H8C_2 H 0.552109 0.279304 0.257873 0.048 Uiso 1 1 calc R U . . .
C9_2 C 0.3347(5) 0.6370(6) 0.0790(4) 0.0302(9) Uani 1 1 d . . . . .
H9A_2 H 0.327426 0.602158 0.004882 0.045 Uiso 1 1 calc R U . . .
H9B_2 H 0.443551 0.601715 0.112807 0.045 Uiso 1 1 calc R U . . .
H9C_2 H 0.277351 0.762524 0.035290 0.045 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1_1 1.547(6) . ?
B1 C6_1 1.559(5) 2_666 ?
B1 Br9_1 1.933(5) . ?
C1_1 C2_1 1.399(5) . ?
C1_1 C6_1 1.421(6) . ?
C2_1 C3_1 1.390(6) . ?
C3_1 C4_1 1.399(6) . ?
C3_1 C7_1 1.508(5) . ?
C4_1 C5_1 1.395(6) . ?
C4_1 C8_1 1.509(6) . ?
C5_1 C6_1 1.392(6) . ?
Br10_2 B1_2 1.936(4) . ?
B1_2 C2_2 1.545(6) . ?
B1_2 C7_2 1.561(6) 2_566 ?
C2_2 C3_2 1.402(5) . ?
C2_2 C7_2 1.423(5) . ?
C3_2 C4_2 1.389(5) . ?
C4_2 C5_2 1.405(6) . ?
C4_2 C8_2 1.511(5) . ?
C5_2 C6_2 1.396(6) . ?
C5_2 C9_2 1.510(5) . ?
C6_2 C7_2 1.393(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 B1 C6_1 122.9(4) . 2_666 ?
C1_1 B1 Br9_1 118.8(3) . . ?
C6_1 B1 Br9_1 118.3(3) 2_666 . ?
C2_1 C1_1 C6_1 117.8(4) . . ?
C2_1 C1_1 B1 123.8(4) . . ?
C6_1 C1_1 B1 118.4(3) . . ?
C3_1 C2_1 C1_1 123.1(4) . . ?
C2_1 C3_1 C4_1 118.8(4) . . ?
C2_1 C3_1 C7_1 120.3(4) . . ?
C4_1 C3_1 C7_1 120.9(4) . . ?
C5_1 C4_1 C3_1 118.9(4) . . ?
C5_1 C4_1 C8_1 120.0(4) . . ?
C3_1 C4_1 C8_1 121.1(4) . . ?
C6_1 C5_1 C4_1 122.7(4) . . ?
C5_1 C6_1 C1_1 118.7(3) . . ?
C5_1 C6_1 B1 122.6(4) . 2_666 ?
C1_1 C6_1 B1 118.7(4) . 2_666 ?
C2_2 B1_2 C7_2 122.7(3) . 2_566 ?
C2_2 B1_2 Br10_2 119.1(3) . . ?
C7_2 B1_2 Br10_2 118.1(3) 2_566 . ?
C3_2 C2_2 C7_2 117.8(3) . . ?
C3_2 C2_2 B1_2 123.2(3) . . ?
C7_2 C2_2 B1_2 119.0(3) . . ?
C4_2 C3_2 C2_2 123.0(4) . . ?
C3_2 C4_2 C5_2 119.2(4) . . ?
C3_2 C4_2 C8_2 120.3(4) . . ?
C5_2 C4_2 C8_2 120.5(3) . . ?
C6_2 C5_2 C4_2 118.4(3) . . ?
C6_2 C5_2 C9_2 120.8(4) . . ?
C4_2 C5_2 C9_2 120.8(4) . . ?
C7_2 C6_2 C5_2 122.9(4) . . ?
C6_2 C7_2 C2_2 118.7(4) . . ?
C6_2 C7_2 B1_2 123.0(4) . 2_566 ?
C2_2 C7_2 B1_2 118.3(3) . 2_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 B1 C1_1 C2_1 177.7(4) 2_666 . . . ?
Br9_1 B1 C1_1 C2_1 -3.6(5) . . . . ?
C6_1 B1 C1_1 C6_1 -2.9(6) 2_666 . . . ?
Br9_1 B1 C1_1 C6_1 175.8(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1.7(6) . . . . ?
B1 C1_1 C2_1 C3_1 177.7(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.5(6) . . . . ?
C1_1 C2_1 C3_1 C7_1 -178.6(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(6) . . . . ?
C7_1 C3_1 C4_1 C5_1 -179.7(4) . . . . ?
C2_1 C3_1 C4_1 C8_1 -179.2(4) . . . . ?
C7_1 C3_1 C4_1 C8_1 -0.1(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.7(6) . . . . ?
C8_1 C4_1 C5_1 C6_1 178.7(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.4(6) . . . . ?
C4_1 C5_1 C6_1 B1 179.4(4) . . . 2_666 ?
C2_1 C1_1 C6_1 C5_1 1.2(5) . . . . ?
B1 C1_1 C6_1 C5_1 -178.2(4) . . . . ?
C2_1 C1_1 C6_1 B1 -177.8(4) . . . 2_666 ?
B1 C1_1 C6_1 B1 2.8(6) . . . 2_666 ?
C7_2 B1_2 C2_2 C3_2 178.9(4) 2_566 . . . ?
Br10_2 B1_2 C2_2 C3_2 -2.2(5) . . . . ?
C7_2 B1_2 C2_2 C7_2 -0.9(6) 2_566 . . . ?
Br10_2 B1_2 C2_2 C7_2 178.0(3) . . . . ?
C7_2 C2_2 C3_2 C4_2 -1.3(6) . . . . ?
B1_2 C2_2 C3_2 C4_2 178.9(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.6(6) . . . . ?
C2_2 C3_2 C4_2 C8_2 -179.6(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.4(6) . . . . ?
C8_2 C4_2 C5_2 C6_2 -179.4(4) . . . . ?
C3_2 C4_2 C5_2 C9_2 179.5(4) . . . . ?
C8_2 C4_2 C5_2 C9_2 -0.2(6) . . . . ?
C4_2 C5_2 C6_2 C7_2 -0.8(6) . . . . ?
C9_2 C5_2 C6_2 C7_2 -179.9(4) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.1(6) . . . . ?
C5_2 C6_2 C7_2 B1_2 180.0(4) . . . 2_566 ?
C3_2 C2_2 C7_2 C6_2 0.9(5) . . . . ?
B1_2 C2_2 C7_2 C6_2 -179.3(4) . . . . ?
C3_2 C2_2 C7_2 B1_2 -179.0(3) . . . 2_566 ?
B1_2 C2_2 C7_2 B1_2 0.8(6) . . . 2_566 ?


_chemical_name_systematic        1
_chemical_name_common            2,3,6,7-Me4-9,10-Br2-DHDBA
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoMi068_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538789'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_CoMi068_AlGe_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         20 Report
RESPONSE: reflections hidden by beamstop
;

_audit_creation_method           'CIF-fill 1.4p (K.Radacki, 2005-23)'
_audit_creation_date             2023-12-11
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C18 H22 B2'
_chemical_formula_sum            'C18 H22 B2'
_chemical_formula_weight         259.97
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   8.3196(3)
_cell_length_b                   9.7359(3)
_cell_length_c                   10.7962(3)
_cell_angle_alpha                69.942(3)
_cell_angle_beta                 75.684(3)
_cell_angle_gamma                66.726(3)
_cell_volume                     748.24(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7852
_cell_measurement_theta_min      4.3800
_cell_measurement_theta_max      74.6060

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 0 0.0740
2 -1 2 0.1180
-1 -2 0 0.0600
-2 1 -2 0.0945
-1 -1 -1 0.0639
1 1 1 0.0964
1 -2 2 0.1009
-1 -2 -1 0.0339
1 2 1 0.0450
0 -1 -1 0.0053
0 1 1 0.0267
-2 -2 1 0.0653
1 1 0 0.0499
-1 -1 0 0.0486

_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.986
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -126.00 -87.00   0.50    0.08    --  -79.50-132.00  27.73   78
  2  ω   -126.00 -86.00   0.50    0.08    --  -79.50-135.00 -58.35   80
  3  ω   -126.00 -93.00   0.50    0.08    --  -79.50-121.00-138.50   66
  4  ω   -120.00 -83.00   0.50    0.08    --  -70.00 -45.00-122.86   74
  5  ω     30.00  56.00   0.50    0.08    --   18.00  60.00-143.18   52
  6  ω     37.00  93.00   0.50    0.08    --   82.26-112.00 150.00  112
  7  ω     43.00  92.00   0.50    0.08    --   85.25 -96.00-168.48   98
  8  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00 -60.00  100
  9  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00 -30.00  100
 10  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00  30.00  100
 11  ω   -126.00 -92.00   0.50    0.08    --  -79.50 -57.00 124.14   68
 12  ω   -128.00 -90.00   0.50    0.08    --  -78.00 -41.00 169.35   76
 13  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00-120.00  100
 14  ω   -128.00 -93.00   0.50    0.08    --  -79.50 -50.00 -87.47   70
 15  ω    103.00 131.00   0.50    0.08    --   85.25 114.00 152.31   56
 16  ω   -127.00 -92.00   0.50    0.08    --  -79.50 -53.00  38.86   70
 17  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00 -90.00  100
 18  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00-150.00  100
 19  ω     59.00  94.00   0.50    0.08    --   46.00  52.00 -79.98   70
 20  ω   -105.00 -65.00   0.50    0.08    --  -54.00 -38.00-178.30   80
 21  ω    -99.00 -32.00   0.50    0.08    --  -79.50 121.00 166.17  134
 22  ω   -126.00 -92.00   0.50    0.08    --  -79.50 -57.00-141.68   68
 23  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00  60.00  100
 24  ω   -120.00 -86.00   0.50    0.08    --  -74.00 -60.00  83.40   68
 25  ω    -92.00 -31.00   0.50    0.08    --  -76.37 112.00 -60.00  122
 26  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00   0.00  100
 27  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00 120.00  100
 28  ω     40.00  90.00   0.50    0.08    --   82.26 -95.00 150.00  100
 29  ω   -128.00 -93.00   0.50    0.08    --  -79.50 -49.00 -46.45   70
 30  ω     41.00  93.00   0.50    0.08    --   85.25-102.00 105.28  104
 31  ω   -115.00 -80.00   0.50    0.08    --  -66.00 -48.00 138.00   70
 32  ω   -125.00 -91.00   0.50    0.08    --  -79.50 -60.00  17.78   68
 33  ω     46.00 133.00   0.50    0.08    --   82.26  15.00 120.00  174
 34  ω     46.00 133.00   0.50    0.08    --   82.26  15.00 -30.00  174
 35  ω     37.00  93.00   0.50    0.08    --   82.26-112.00  30.00  112
 36  ω     40.00  92.00   0.50    0.08    --   85.25-108.00  70.79  104
 37  ω     37.00  93.00   0.50    0.08    --   82.26-112.00 -30.00  112
 38  ω     37.00  93.00   0.50    0.08    --   82.26-112.00-120.00  112
 39  ω     38.00 101.00   0.50    0.08    --   85.25-126.00-150.72  126
 40  ω     37.00  93.00   0.50    0.08    --   82.26-112.00  90.00  112
 41  ω     30.00  56.00   0.50    0.08    --   18.00  60.00 -92.20   52
 42  ω     46.00 133.00   0.50    0.08    --   82.26  15.00  30.00  174
 43  ω     46.00 133.00   0.50    0.08    --   82.26  15.00-180.00  174
 44  ω     30.00  56.00   0.50    0.08    --   18.00  60.00 -23.64   52
 45  ω     34.00  60.00   0.50    0.08    --   22.00  58.00 108.81   52
 46  ω     24.00  99.00   0.50    0.08    --   71.26-126.00 150.00  150
 47  ω     46.00 133.00   0.50    0.08    --   82.26  15.00  60.00  174
 48  ω   -126.00 -93.00   0.50    0.08    --  -79.50-121.00 154.06   66
 49  ω     44.00  72.00   0.50    0.08    --   85.25 -73.00 -13.89   56
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1344945000
_diffrn_orient_matrix_UB_12      -0.0466550000
_diffrn_orient_matrix_UB_13      -0.1180691000
_diffrn_orient_matrix_UB_21      0.1421962000
_diffrn_orient_matrix_UB_22      0.0230245000
_diffrn_orient_matrix_UB_23      0.0512024000
_diffrn_orient_matrix_UB_31      0.0549278000
_diffrn_orient_matrix_UB_32      -0.1714692000
_diffrn_orient_matrix_UB_33      0.0831141000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            14581
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.397
_diffrn_reflns_theta_max         75.402
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2988
_reflns_number_gt                2305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1017P)²+0.1976P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2988
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.055
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.5964(2) 0.1550(2) 0.61643(19) 0.0252(4) Uani 1 1 d . . . . .
C2_1 C 0.4425(2) 0.30101(18) 0.55451(15) 0.0230(4) Uani 1 1 d . . . . .
C3_1 C 0.3954(2) 0.32043(19) 0.43185(15) 0.0246(4) Uani 1 1 d . . . . .
H3_1 H 0.456733 0.240458 0.388575 0.030 Uiso 1 1 calc R U . . .
C4_1 C 0.2634(2) 0.45088(19) 0.37023(15) 0.0240(4) Uani 1 1 d . . . . .
C5_1 C 0.1751(2) 0.57037(18) 0.43255(15) 0.0233(4) Uani 1 1 d . . . . .
C6_1 C 0.2201(2) 0.55283(18) 0.55467(15) 0.0239(4) Uani 1 1 d . . . . .
H6_1 H 0.159683 0.634432 0.596228 0.029 Uiso 1 1 calc R U . . .
C7_1 C 0.3504(2) 0.42030(18) 0.61930(15) 0.0232(4) Uani 1 1 d . . . . .
B8_1 B 0.3956(2) 0.4040(2) 0.75728(18) 0.0243(4) Uani 1 1 d . . . . .
C9_1 C 0.5331(2) 0.24755(18) 0.82708(15) 0.0233(4) Uani 1 1 d . . . . .
C10_1 C 0.5670(2) 0.21927(19) 0.95646(15) 0.0245(4) Uani 1 1 d . . . . .
H10_1 H 0.507508 0.298978 1.000204 0.029 Uiso 1 1 calc R U . . .
C11_1 C 0.6841(2) 0.07950(19) 1.02381(16) 0.0253(4) Uani 1 1 d . . . . .
C12_1 C 0.7725(2) -0.03803(19) 0.95954(16) 0.0252(4) Uani 1 1 d . . . . .
C13_1 C 0.7424(2) -0.01069(19) 0.83034(16) 0.0253(4) Uani 1 1 d . . . . .
H13_1 H 0.804445 -0.090247 0.786692 0.030 Uiso 1 1 calc R U . . .
C14_1 C 0.6250(2) 0.12861(18) 0.76192(15) 0.0235(4) Uani 1 1 d . . . . .
C15_1 C 0.2179(2) 0.4623(2) 0.23940(16) 0.0291(4) Uani 1 1 d . . . . .
H15A_1 H 0.091401 0.481592 0.247534 0.044 Uiso 1 1 calc R U . . .
H15B_1 H 0.285273 0.364580 0.215532 0.044 Uiso 1 1 calc R U . . .
H15C_1 H 0.247567 0.548019 0.170119 0.044 Uiso 1 1 calc R U . . .
C16_1 C 0.0346(2) 0.71595(19) 0.36855(16) 0.0272(4) Uani 1 1 d . . . . .
H16A_1 H -0.007949 0.788586 0.423316 0.041 Uiso 1 1 calc R U . . .
H16B_1 H -0.063791 0.689291 0.360900 0.041 Uiso 1 1 calc R U . . .
H16C_1 H 0.084200 0.764664 0.279820 0.041 Uiso 1 1 calc R U . . .
C17_1 C 0.2967(2) 0.53580(19) 0.83007(17) 0.0305(4) Uani 1 1 d . . . . .
H17A_1 H 0.379868 0.544519 0.874867 0.046 Uiso 1 1 calc R U . . .
H17B_1 H 0.200837 0.509871 0.895915 0.046 Uiso 1 1 calc R U . . .
H17C_1 H 0.247708 0.635030 0.764746 0.046 Uiso 1 1 calc R U . . .
C18_1 C 0.7130(2) 0.0562(2) 1.16286(16) 0.0294(4) Uani 1 1 d . . . . .
H18A_1 H 0.681546 -0.033437 1.223026 0.044 Uiso 1 1 calc R U . . .
H18B_1 H 0.638999 0.149519 1.191913 0.044 Uiso 1 1 calc R U . . .
H18C_1 H 0.837416 0.037475 1.164195 0.044 Uiso 1 1 calc R U . . .
C19_1 C 0.8999(2) -0.1911(2) 1.02812(17) 0.0303(4) Uani 1 1 d . . . . .
H19A_1 H 0.943348 -0.261339 0.971118 0.045 Uiso 1 1 calc R U . . .
H19B_1 H 0.839675 -0.237935 1.112606 0.045 Uiso 1 1 calc R U . . .
H19C_1 H 0.999578 -0.173468 1.045200 0.045 Uiso 1 1 calc R U . . .
C20_1 C 0.7238(2) 0.0397(2) 0.53283(17) 0.0331(4) Uani 1 1 d . . . . .
H20A_1 H 0.831909 -0.023235 0.574349 0.050 Uiso 1 1 calc R U . . .
H20B_1 H 0.753671 0.099154 0.442128 0.050 Uiso 1 1 calc R U . . .
H20C_1 H 0.665183 -0.028739 0.529994 0.050 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C2_1 1.562(2) . ?
B1_1 C14_1 1.565(2) . ?
B1_1 C20_1 1.575(2) . ?
C2_1 C3_1 1.403(2) . ?
C2_1 C7_1 1.419(2) . ?
C3_1 C4_1 1.393(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.401(2) . ?
C4_1 C15_1 1.508(2) . ?
C5_1 C6_1 1.395(2) . ?
C5_1 C16_1 1.507(2) . ?
C6_1 C7_1 1.406(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 B8_1 1.567(2) . ?
B8_1 C9_1 1.568(2) . ?
B8_1 C17_1 1.574(2) . ?
C9_1 C10_1 1.406(2) . ?
C9_1 C14_1 1.419(2) . ?
C10_1 C11_1 1.398(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.400(2) . ?
C11_1 C18_1 1.505(2) . ?
C12_1 C13_1 1.394(2) . ?
C12_1 C19_1 1.509(2) . ?
C13_1 C14_1 1.401(2) . ?
C13_1 H13_1 0.9500 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 B1_1 C14_1 118.56(14) . . ?
C2_1 B1_1 C20_1 120.77(14) . . ?
C14_1 B1_1 C20_1 120.64(14) . . ?
C3_1 C2_1 C7_1 118.25(14) . . ?
C3_1 C2_1 B1_1 121.18(14) . . ?
C7_1 C2_1 B1_1 120.53(14) . . ?
C4_1 C3_1 C2_1 123.41(15) . . ?
C4_1 C3_1 H3_1 118.3 . . ?
C2_1 C3_1 H3_1 118.3 . . ?
C3_1 C4_1 C5_1 118.44(15) . . ?
C3_1 C4_1 C15_1 120.40(15) . . ?
C5_1 C4_1 C15_1 121.16(14) . . ?
C6_1 C5_1 C4_1 118.88(14) . . ?
C6_1 C5_1 C16_1 120.45(14) . . ?
C4_1 C5_1 C16_1 120.67(14) . . ?
C5_1 C6_1 C7_1 123.24(15) . . ?
C5_1 C6_1 H6_1 118.4 . . ?
C7_1 C6_1 H6_1 118.4 . . ?
C6_1 C7_1 C2_1 117.75(14) . . ?
C6_1 C7_1 B8_1 121.74(14) . . ?
C2_1 C7_1 B8_1 120.51(14) . . ?
C7_1 B8_1 C9_1 118.39(14) . . ?
C7_1 B8_1 C17_1 121.34(14) . . ?
C9_1 B8_1 C17_1 120.12(14) . . ?
C10_1 C9_1 C14_1 117.90(14) . . ?
C10_1 C9_1 B8_1 121.36(14) . . ?
C14_1 C9_1 B8_1 120.73(14) . . ?
C11_1 C10_1 C9_1 123.14(15) . . ?
C11_1 C10_1 H10_1 118.4 . . ?
C9_1 C10_1 H10_1 118.4 . . ?
C10_1 C11_1 C12_1 118.60(14) . . ?
C10_1 C11_1 C18_1 120.43(15) . . ?
C12_1 C11_1 C18_1 120.97(14) . . ?
C13_1 C12_1 C11_1 118.90(15) . . ?
C13_1 C12_1 C19_1 120.47(15) . . ?
C11_1 C12_1 C19_1 120.62(15) . . ?
C12_1 C13_1 C14_1 123.05(15) . . ?
C12_1 C13_1 H13_1 118.5 . . ?
C14_1 C13_1 H13_1 118.5 . . ?
C13_1 C14_1 C9_1 118.38(15) . . ?
C13_1 C14_1 B1_1 121.39(15) . . ?
C9_1 C14_1 B1_1 120.22(14) . . ?
C4_1 C15_1 H15A_1 109.5 . . ?
C4_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C4_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C5_1 C16_1 H16A_1 109.5 . . ?
C5_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C5_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
B8_1 C17_1 H17A_1 109.5 . . ?
B8_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
B8_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C11_1 C18_1 H18A_1 109.5 . . ?
C11_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C11_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C12_1 C19_1 H19A_1 109.5 . . ?
C12_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C12_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
B1_1 C20_1 H20A_1 109.5 . . ?
B1_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
B1_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14_1 B1_1 C2_1 C3_1 -171.51(14) . . . . ?
C20_1 B1_1 C2_1 C3_1 10.4(2) . . . . ?
C14_1 B1_1 C2_1 C7_1 10.6(2) . . . . ?
C20_1 B1_1 C2_1 C7_1 -167.48(15) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.2(2) . . . . ?
B1_1 C2_1 C3_1 C4_1 -177.69(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(2) . . . . ?
C2_1 C3_1 C4_1 C15_1 -178.90(14) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.2(2) . . . . ?
C15_1 C4_1 C5_1 C6_1 178.87(14) . . . . ?
C3_1 C4_1 C5_1 C16_1 178.35(13) . . . . ?
C15_1 C4_1 C5_1 C16_1 -1.5(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.1(2) . . . . ?
C16_1 C5_1 C6_1 C7_1 -179.71(14) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.5(2) . . . . ?
C5_1 C6_1 C7_1 B8_1 -179.26(14) . . . . ?
C3_1 C2_1 C7_1 C6_1 -1.5(2) . . . . ?
B1_1 C2_1 C7_1 C6_1 176.39(13) . . . . ?
C3_1 C2_1 C7_1 B8_1 179.24(14) . . . . ?
B1_1 C2_1 C7_1 B8_1 -2.8(2) . . . . ?
C6_1 C7_1 B8_1 C9_1 175.72(14) . . . . ?
C2_1 C7_1 B8_1 C9_1 -5.1(2) . . . . ?
C6_1 C7_1 B8_1 C17_1 0.1(2) . . . . ?
C2_1 C7_1 B8_1 C17_1 179.26(14) . . . . ?
C7_1 B8_1 C9_1 C10_1 -173.72(13) . . . . ?
C17_1 B8_1 C9_1 C10_1 2.0(2) . . . . ?
C7_1 B8_1 C9_1 C14_1 5.2(2) . . . . ?
C17_1 B8_1 C9_1 C14_1 -179.14(14) . . . . ?
C14_1 C9_1 C10_1 C11_1 -1.0(2) . . . . ?
B8_1 C9_1 C10_1 C11_1 177.85(14) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.2(2) . . . . ?
C9_1 C10_1 C11_1 C18_1 -179.38(14) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.9(2) . . . . ?
C18_1 C11_1 C12_1 C13_1 -179.54(14) . . . . ?
C10_1 C11_1 C12_1 C19_1 -179.87(14) . . . . ?
C18_1 C11_1 C12_1 C19_1 -0.3(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.1(2) . . . . ?
C19_1 C12_1 C13_1 C14_1 179.61(14) . . . . ?
C12_1 C13_1 C14_1 C9_1 0.3(2) . . . . ?
C12_1 C13_1 C14_1 B1_1 179.45(14) . . . . ?
C10_1 C9_1 C14_1 C13_1 0.8(2) . . . . ?
B8_1 C9_1 C14_1 C13_1 -178.12(14) . . . . ?
C10_1 C9_1 C14_1 B1_1 -178.39(14) . . . . ?
B8_1 C9_1 C14_1 B1_1 2.7(2) . . . . ?
C2_1 B1_1 C14_1 C13_1 170.30(14) . . . . ?
C20_1 B1_1 C14_1 C13_1 -11.6(2) . . . . ?
C2_1 B1_1 C14_1 C9_1 -10.5(2) . . . . ?
C20_1 B1_1 C14_1 C9_1 167.57(15) . . . . ?


_chemical_name_systematic        2
_chemical_name_common            2,3,6,7,9,10-Me6-9,10-DHDBA
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlGe042_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538793'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_AlGe042_AlGe_a      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.90 Report
RESPONSE: probably due to small amount of unresolved twinning
;

_audit_creation_method           'CIF-fill 1.6k (K.Radacki, 2005-25)'
_audit_creation_date             2026-01-09
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C21 H22 B2 Cr O3'
_chemical_formula_sum            'C21 H22 B2 Cr O3'
_chemical_formula_weight         396.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   10.14580(10)
_cell_length_b                   13.7582(2)
_cell_length_c                   13.59200(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.0970(10)
_cell_angle_gamma                90
_cell_volume                     1896.93(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12755
_cell_measurement_theta_min      4.5420
_cell_measurement_theta_max      71.5980

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.102
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0493
-1 1 -1 0.1112
-1 0 1 0.0714
1 -1 0 0.0926
-1 1 0 0.1220
0 1 -1 0.1214
-1 1 1 0.1042
0 -1 0 0.1426
0 -1 -1 0.1216
0 0 -1 0.0669
0 0 1 0.0640
-1 -1 -1 0.0818
-1 -1 0 0.0837
1 1 1 0.0497
1 1 -1 0.0875
-1 -1 1 0.0763
-1 0 -1 0.0435
1 0 1 0.0307
1 0 0 0.0200
-1 0 0 0.0563

_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.717
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -106.00 -71.00   0.50    0.33    --  -58.00 -52.00  17.88   70
  2  ω     16.00  65.00   0.50    0.33    --   58.55 -94.00 -95.00   98
  3  ω   -111.00 -76.00   0.50    0.33    --  -62.00 -50.00  60.77   70
  4  ω   -128.00 -93.00   0.50    0.33    --  -79.50 -49.00 167.40   70
  5  ω   -121.00 -86.00   0.50    0.33    --  -74.00 -56.00 -63.19   70
  6  ω   -110.00 -75.00   0.50    0.33    --  -62.00 -51.00-138.29   70
  7  ω    -92.00 -55.00   0.50    0.33    --  -42.00 -45.00  74.94   74
  8  ω     34.00  60.00   0.50    0.33    --   22.00  59.00 -99.01   52
  9  ω   -126.00 -92.00   0.50    0.33    --  -79.50-123.00  55.77   68
 10  ω     34.00  60.00   0.50    0.33    --   22.00  58.00  58.80   52
 11  ω     55.00  90.00   0.50    0.33    --   42.00  52.00  76.39   70
 12  ω   -128.00 -93.00   0.50    0.33    --  -79.50 -51.00  51.50   70
 13  ω   -126.00 -91.00   0.50    0.33    --  -78.00 -53.00 -53.61   70
 14  ω     21.00  49.00   0.50    0.33    --   10.00  62.00-126.89   56
 15  ω   -128.00 -93.00   0.50    0.33    --  -79.50 -50.00-143.85   70
 16  ω   -124.00 -86.00   0.50    0.33    --  -74.00 -43.00 -26.25   76
 17  ω   -120.00 -82.00   0.50    0.33    --  -70.00 -43.00-175.92   76
 18  ω   -129.00 -92.00   0.50    0.33    --  -79.50 -44.00 -39.15   74
 19  ω   -120.00 -83.00   0.50    0.33    --  -70.00 -45.00-104.02   74
 20  ω   -129.00 -93.00   0.50    0.33    --  -79.50 -47.00-111.32   72
 21  ω   -127.00 -41.00   0.50    0.33    --  -76.45 -15.00  60.00  172
 22  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00 150.00  100
 23  ω     34.00  85.00   0.50    0.33    --   77.01 -95.00 120.00  102
 24  ω     59.00  94.00   0.50    0.33    --   46.00  52.00 172.09   70
 25  ω     56.00  91.00   0.50    0.33    --   42.00  51.00 -35.93   70
 26  ω     34.00  60.00   0.50    0.33    --   22.00  57.00 155.00   52
 27  ω    -76.00 -27.00   0.50    0.33    --  -69.61  94.00  15.00   98
 28  ω   -126.00 -93.00   0.50    0.33    --  -79.50-121.00-100.57   66
 29  ω     34.00  60.00   0.50    0.33    --   22.00  59.00 -35.91   52
 30  ω     30.00  56.00   0.50    0.33    --   18.00  60.00 -59.76   52
 31  ω     30.00  56.00   0.50    0.33    --   18.00  60.00 107.85   52
 32  ω    -99.00 -63.00   0.50    0.33    --  -50.00 -46.00 174.46   72
 33  ω   -125.00 -91.00   0.50    0.33    --  -79.50 -61.00  73.97   68
 34  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00-150.00  100
 35  ω    -83.00 -34.00   0.50    0.33    --  -76.45  94.00  15.00   98
 36  ω    -67.00 -18.00   0.50    0.33    --  -60.24  94.00  15.00   98
 37  ω   -124.00 -94.00   0.50    0.33    --  -79.50 -64.00  22.00   60
 38  ω   -129.00 -93.00   0.50    0.33    --  -79.50 -48.00  54.04   72
 39  ω    -97.00 -22.00   0.50    0.33    --  -69.61 126.00  60.00  150
 40  ω    -99.00 -64.00   0.50    0.33    --  -50.00 -47.00 -17.74   70
 41  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00 -60.00  100
 42  ω   -116.00 -85.00   0.50    0.33    --  -70.00 -59.00 -54.93   62
 43  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00   0.00  100
 44  ω     29.00  78.00   0.50    0.33    --   71.30 -94.00 -95.00   98
 45  ω    -97.00 -32.00   0.50    0.33    --  -78.00 114.00 122.85  130
 46  ω     35.00  84.00   0.50    0.33    --   77.01 -94.00 -95.00   98
 47  ω    -27.00   1.00   0.50    0.33    --  -14.00 103.00 107.20   56
 48  ω     16.00  66.00   0.50    0.33    --   58.55 -95.00 -60.00  100
 49  ω    -93.00 -31.00   0.50    0.33    --  -76.45 112.00-150.00  124
 50  ω     42.00  92.00   0.50    0.33    --   84.76 -94.00 -95.00  100
 51  ω    -97.00 -33.00   0.50    0.33    --  -79.50 115.00   6.35  128
 52  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00  90.00  100
 53  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00-180.00  100
 54  ω    -97.00 -33.00   0.50    0.33    --  -79.50 115.00 -64.18  128
 55  ω     52.00  87.00   0.50    0.33    --   38.00  51.00   1.33   70
 56  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00  60.00  100
 57  ω     42.00  92.00   0.50    0.33    --   84.76 -95.00 120.00  100
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0813153000
_diffrn_orient_matrix_UB_12      -0.0792381000
_diffrn_orient_matrix_UB_13      -0.0532778000
_diffrn_orient_matrix_UB_21      -0.1219288000
_diffrn_orient_matrix_UB_22      0.0668827000
_diffrn_orient_matrix_UB_23      -0.0000191000
_diffrn_orient_matrix_UB_31      0.0400181000
_diffrn_orient_matrix_UB_32      0.0422446000
_diffrn_orient_matrix_UB_33      -0.1000297000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            34746
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.573
_diffrn_reflns_theta_max         70.030
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3609
_reflns_number_gt                3153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1376P)²+0.7343P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3609
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.104
_geom_special_details            
;
 
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr01 Cr 0.74154(5) 0.30254(3) 0.75474(3) 0.0266(2) Uani 1 1 d . . . . .
B1_1 B 0.6478(3) 0.4166(2) 0.5536(2) 0.0305(7) Uani 1 1 d . . . . .
B2_1 B 0.6346(3) 0.1963(2) 0.5473(2) 0.0271(7) Uani 1 1 d . . . . .
C1_1 C 0.6657(3) 0.5300(2) 0.5615(2) 0.0360(7) Uani 1 1 d . . . . .
H1A_1 H 0.581199 0.560126 0.577283 0.054 Uiso 1 1 calc R U . . .
H1B_1 H 0.696363 0.555472 0.498595 0.054 Uiso 1 1 calc R U . . .
H1C_1 H 0.730812 0.545018 0.613499 0.054 Uiso 1 1 calc R U . . .
C2_1 C 0.6415(3) 0.0822(2) 0.5504(2) 0.0328(7) Uani 1 1 d . . . . .
H2A_1 H 0.554986 0.056067 0.567248 0.049 Uiso 1 1 calc R U . . .
H2B_1 H 0.707057 0.061881 0.600204 0.049 Uiso 1 1 calc R U . . .
H2C_1 H 0.666875 0.057577 0.485856 0.049 Uiso 1 1 calc R U . . .
C3_1 C 0.6741(3) 0.3598(2) 0.4569(2) 0.0292(6) Uani 1 1 d . . . . .
C4_1 C 0.7038(3) 0.4086(2) 0.3698(2) 0.0325(6) Uani 1 1 d . . . . .
H4_1 H 0.711739 0.477410 0.371860 0.039 Uiso 1 1 calc R U . . .
C5_1 C 0.7224(3) 0.3619(2) 0.2804(2) 0.0313(6) Uani 1 1 d . . . . .
C6_1 C 0.7103(3) 0.2612(2) 0.2763(2) 0.0312(6) Uani 1 1 d . . . . .
C7_1 C 0.6827(3) 0.2109(2) 0.3630(2) 0.0296(6) Uani 1 1 d . . . . .
H7_1 H 0.675492 0.142076 0.360088 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.6650(3) 0.2568(2) 0.4537(2) 0.0290(6) Uani 1 1 d . . . . .
C9_1 C 0.5973(3) 0.2537(2) 0.64288(19) 0.0270(6) Uani 1 1 d . . . . .
C10_1 C 0.5993(3) 0.3578(2) 0.6452(2) 0.0283(6) Uani 1 1 d . . . . .
C11_1 C 0.5732(3) 0.4056(2) 0.7366(2) 0.0303(6) Uani 1 1 d . . . . .
H11_1 H 0.591942 0.476824 0.741653 0.036 Uiso 1 1 calc R U . . .
C12_1 C 0.5526(3) 0.3537(2) 0.8237(2) 0.0287(6) Uani 1 1 d . . . . .
C13_1 C 0.5520(3) 0.2500(2) 0.8221(2) 0.0275(6) Uani 1 1 d . . . . .
C14_1 C 0.5706(3) 0.20212(19) 0.7318(2) 0.0269(6) Uani 1 1 d . . . . .
H14_1 H 0.588119 0.130601 0.733374 0.032 Uiso 1 1 calc R U . . .
C15_1 C 0.7524(3) 0.4209(2) 0.1896(2) 0.0382(7) Uani 1 1 d . . . . .
H15A_1 H 0.829202 0.393242 0.157148 0.057 Uiso 1 1 calc R U . . .
H15B_1 H 0.771139 0.488233 0.208661 0.057 Uiso 1 1 calc R U . . .
H15C_1 H 0.676142 0.419365 0.144241 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.7221(4) 0.2066(2) 0.1806(2) 0.0359(7) Uani 1 1 d . . . . .
H16A_1 H 0.705406 0.137403 0.191741 0.054 Uiso 1 1 calc R U . . .
H16B_1 H 0.811189 0.215082 0.155205 0.054 Uiso 1 1 calc R U . . .
H16C_1 H 0.657517 0.232002 0.132606 0.054 Uiso 1 1 calc R U . . .
C17_1 C 0.5285(3) 0.4079(2) 0.9183(2) 0.0348(7) Uani 1 1 d . . . . .
H17A_1 H 0.437834 0.396513 0.938931 0.052 Uiso 1 1 calc R U . . .
H17B_1 H 0.542039 0.477632 0.907671 0.052 Uiso 1 1 calc R U . . .
H17C_1 H 0.590102 0.384774 0.969524 0.052 Uiso 1 1 calc R U . . .
C18_1 C 0.5269(3) 0.1922(2) 0.9142(2) 0.0311(7) Uani 1 1 d . . . . .
H18A_1 H 0.437641 0.205582 0.936874 0.047 Uiso 1 1 calc R U . . .
H18B_1 H 0.591199 0.210709 0.965566 0.047 Uiso 1 1 calc R U . . .
H18C_1 H 0.535648 0.122667 0.899950 0.047 Uiso 1 1 calc R U . . .
C1_2 C 0.8659(3) 0.3952(2) 0.7251(2) 0.0340(7) Uani 1 1 d . . . . .
O2_2 O 0.9316(2) 0.15073(16) 0.68658(17) 0.0403(5) Uani 1 1 d . . . . .
O1_2 O 0.9471(2) 0.45199(16) 0.70932(18) 0.0431(6) Uani 1 1 d . . . . .
C2_2 C 0.8595(3) 0.2093(2) 0.7136(2) 0.0323(7) Uani 1 1 d . . . . .
O3_2 O 0.8543(2) 0.29756(17) 0.96073(17) 0.0433(6) Uani 1 1 d . . . . .
C3_2 C 0.8144(3) 0.2985(2) 0.8804(2) 0.0338(7) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr01 C1_2 1.843(3) . ?
Cr01 C2_2 1.848(3) . ?
Cr01 C3_2 1.849(3) . ?
Cr01 C10_1 2.190(3) . ?
Cr01 C9_1 2.196(3) . ?
Cr01 C11_1 2.230(3) . ?
Cr01 C14_1 2.234(3) . ?
Cr01 C12_1 2.262(3) . ?
Cr01 C13_1 2.264(3) . ?
B1_1 C3_1 1.557(4) . ?
B1_1 C10_1 1.571(4) . ?
B1_1 C1_1 1.575(4) . ?
B2_1 C8_1 1.555(4) . ?
B2_1 C2_1 1.572(4) . ?
B2_1 C9_1 1.573(4) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.399(4) . ?
C3_1 C8_1 1.421(4) . ?
C4_1 C5_1 1.391(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.391(5) . ?
C5_1 C15_1 1.513(4) . ?
C6_1 C7_1 1.400(4) . ?
C6_1 C16_1 1.510(4) . ?
C7_1 C8_1 1.400(4) . ?
C7_1 H7_1 0.9500 . ?
C9_1 C14_1 1.432(4) . ?
C9_1 C10_1 1.432(4) . ?
C10_1 C11_1 1.435(4) . ?
C11_1 C12_1 1.403(4) . ?
C11_1 H11_1 1.0000 . ?
C12_1 C13_1 1.427(5) . ?
C12_1 C17_1 1.510(4) . ?
C13_1 C14_1 1.408(4) . ?
C13_1 C18_1 1.508(4) . ?
C14_1 H14_1 1.0000 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C1_2 O1_2 1.159(4) . ?
O2_2 C2_2 1.153(4) . ?
O3_2 C3_2 1.157(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 Cr01 C2_2 87.94(14) . . ?
C1_2 Cr01 C3_2 87.66(14) . . ?
C2_2 Cr01 C3_2 90.50(14) . . ?
C1_2 Cr01 C10_1 93.24(12) . . ?
C2_2 Cr01 C10_1 117.21(12) . . ?
C3_2 Cr01 C10_1 152.30(12) . . ?
C1_2 Cr01 C9_1 120.70(12) . . ?
C2_2 Cr01 C9_1 90.28(12) . . ?
C3_2 Cr01 C9_1 151.64(12) . . ?
C10_1 Cr01 C9_1 38.13(11) . . ?
C1_2 Cr01 C11_1 93.55(13) . . ?
C2_2 Cr01 C11_1 155.07(12) . . ?
C3_2 Cr01 C11_1 114.42(12) . . ?
C10_1 Cr01 C11_1 37.88(10) . . ?
C9_1 Cr01 C11_1 67.60(11) . . ?
C1_2 Cr01 C14_1 158.41(12) . . ?
C2_2 Cr01 C14_1 91.94(12) . . ?
C3_2 Cr01 C14_1 113.93(12) . . ?
C10_1 Cr01 C14_1 67.68(11) . . ?
C9_1 Cr01 C14_1 37.71(10) . . ?
C11_1 Cr01 C14_1 77.72(12) . . ?
C1_2 Cr01 C12_1 117.67(12) . . ?
C2_2 Cr01 C12_1 154.15(12) . . ?
C3_2 Cr01 C12_1 87.34(13) . . ?
C10_1 Cr01 C12_1 67.75(10) . . ?
C9_1 Cr01 C12_1 79.83(10) . . ?
C11_1 Cr01 C12_1 36.38(10) . . ?
C14_1 Cr01 C12_1 65.71(10) . . ?
C1_2 Cr01 C13_1 154.07(12) . . ?
C2_2 Cr01 C13_1 117.41(12) . . ?
C3_2 Cr01 C13_1 86.82(13) . . ?
C10_1 Cr01 C13_1 80.34(11) . . ?
C9_1 Cr01 C13_1 67.81(10) . . ?
C11_1 Cr01 C13_1 66.01(11) . . ?
C14_1 Cr01 C13_1 36.48(10) . . ?
C12_1 Cr01 C13_1 36.76(12) . . ?
C3_1 B1_1 C10_1 118.2(3) . . ?
C3_1 B1_1 C1_1 122.2(3) . . ?
C10_1 B1_1 C1_1 119.6(3) . . ?
C8_1 B2_1 C2_1 123.1(3) . . ?
C8_1 B2_1 C9_1 117.5(2) . . ?
C2_1 B2_1 C9_1 119.3(3) . . ?
B1_1 C1_1 H1A_1 109.5 . . ?
B1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
B1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
B2_1 C2_1 H2A_1 109.5 . . ?
B2_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
B2_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C4_1 C3_1 C8_1 117.9(2) . . ?
C4_1 C3_1 B1_1 121.1(3) . . ?
C8_1 C3_1 B1_1 120.9(2) . . ?
C5_1 C4_1 C3_1 123.5(3) . . ?
C5_1 C4_1 H4_1 118.3 . . ?
C3_1 C4_1 H4_1 118.3 . . ?
C6_1 C5_1 C4_1 118.8(3) . . ?
C6_1 C5_1 C15_1 121.4(3) . . ?
C4_1 C5_1 C15_1 119.8(3) . . ?
C5_1 C6_1 C7_1 118.6(3) . . ?
C5_1 C6_1 C16_1 121.4(3) . . ?
C7_1 C6_1 C16_1 120.0(3) . . ?
C6_1 C7_1 C8_1 123.3(3) . . ?
C6_1 C7_1 H7_1 118.4 . . ?
C8_1 C7_1 H7_1 118.4 . . ?
C7_1 C8_1 C3_1 117.9(2) . . ?
C7_1 C8_1 B2_1 120.7(3) . . ?
C3_1 C8_1 B2_1 121.5(2) . . ?
C14_1 C9_1 C10_1 118.7(2) . . ?
C14_1 C9_1 B2_1 120.1(3) . . ?
C10_1 C9_1 B2_1 121.1(2) . . ?
C14_1 C9_1 Cr01 72.60(16) . . ?
C10_1 C9_1 Cr01 70.71(15) . . ?
B2_1 C9_1 Cr01 123.9(2) . . ?
C9_1 C10_1 C11_1 118.3(2) . . ?
C9_1 C10_1 B1_1 120.1(2) . . ?
C11_1 C10_1 B1_1 121.0(3) . . ?
C9_1 C10_1 Cr01 71.16(15) . . ?
C11_1 C10_1 Cr01 72.57(16) . . ?
B1_1 C10_1 Cr01 120.3(2) . . ?
C12_1 C11_1 C10_1 122.0(3) . . ?
C12_1 C11_1 Cr01 73.06(17) . . ?
C10_1 C11_1 Cr01 69.55(16) . . ?
C12_1 C11_1 H11_1 118.1 . . ?
C10_1 C11_1 H11_1 118.1 . . ?
Cr01 C11_1 H11_1 118.1 . . ?
C11_1 C12_1 C13_1 119.8(2) . . ?
C11_1 C12_1 C17_1 119.8(3) . . ?
C13_1 C12_1 C17_1 120.4(2) . . ?
C11_1 C12_1 Cr01 70.56(16) . . ?
C13_1 C12_1 Cr01 71.71(15) . . ?
C17_1 C12_1 Cr01 131.2(2) . . ?
C14_1 C13_1 C12_1 118.7(2) . . ?
C14_1 C13_1 C18_1 120.2(3) . . ?
C12_1 C13_1 C18_1 121.0(2) . . ?
C14_1 C13_1 Cr01 70.60(16) . . ?
C12_1 C13_1 Cr01 71.53(15) . . ?
C18_1 C13_1 Cr01 131.5(2) . . ?
C13_1 C14_1 C9_1 122.3(3) . . ?
C13_1 C14_1 Cr01 72.92(16) . . ?
C9_1 C14_1 Cr01 69.68(16) . . ?
C13_1 C14_1 H14_1 117.9 . . ?
C9_1 C14_1 H14_1 117.9 . . ?
Cr01 C14_1 H14_1 117.9 . . ?
C5_1 C15_1 H15A_1 109.5 . . ?
C5_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C5_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C6_1 C16_1 H16A_1 109.5 . . ?
C6_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C6_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C12_1 C17_1 H17A_1 109.5 . . ?
C12_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C12_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C13_1 C18_1 H18A_1 109.5 . . ?
C13_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C13_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
O1_2 C1_2 Cr01 177.4(3) . . ?
O2_2 C2_2 Cr01 178.8(3) . . ?
O3_2 C3_2 Cr01 176.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10_1 B1_1 C3_1 C4_1 173.2(3) . . . . ?
C1_1 B1_1 C3_1 C4_1 -5.7(5) . . . . ?
C10_1 B1_1 C3_1 C8_1 -5.1(4) . . . . ?
C1_1 B1_1 C3_1 C8_1 176.0(3) . . . . ?
C8_1 C3_1 C4_1 C5_1 1.3(5) . . . . ?
B1_1 C3_1 C4_1 C5_1 -177.0(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.3(5) . . . . ?
C3_1 C4_1 C5_1 C15_1 179.1(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.3(4) . . . . ?
C15_1 C5_1 C6_1 C7_1 179.9(3) . . . . ?
C4_1 C5_1 C6_1 C16_1 176.7(3) . . . . ?
C15_1 C5_1 C6_1 C16_1 -2.1(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.7(5) . . . . ?
C16_1 C6_1 C7_1 C8_1 -177.3(3) . . . . ?
C6_1 C7_1 C8_1 C3_1 0.9(5) . . . . ?
C6_1 C7_1 C8_1 B2_1 -179.9(3) . . . . ?
C4_1 C3_1 C8_1 C7_1 -1.8(4) . . . . ?
B1_1 C3_1 C8_1 C7_1 176.5(3) . . . . ?
C4_1 C3_1 C8_1 B2_1 179.0(3) . . . . ?
B1_1 C3_1 C8_1 B2_1 -2.7(4) . . . . ?
C2_1 B2_1 C8_1 C7_1 8.9(5) . . . . ?
C9_1 B2_1 C8_1 C7_1 -171.9(3) . . . . ?
C2_1 B2_1 C8_1 C3_1 -171.9(3) . . . . ?
C9_1 B2_1 C8_1 C3_1 7.3(4) . . . . ?
C8_1 B2_1 C9_1 C14_1 -178.9(3) . . . . ?
C2_1 B2_1 C9_1 C14_1 0.3(4) . . . . ?
C8_1 B2_1 C9_1 C10_1 -3.8(4) . . . . ?
C2_1 B2_1 C9_1 C10_1 175.4(3) . . . . ?
C8_1 B2_1 C9_1 Cr01 -90.4(3) . . . . ?
C2_1 B2_1 C9_1 Cr01 88.8(3) . . . . ?
C14_1 C9_1 C10_1 C11_1 -0.6(4) . . . . ?
B2_1 C9_1 C10_1 C11_1 -175.7(3) . . . . ?
Cr01 C9_1 C10_1 C11_1 -57.1(2) . . . . ?
C14_1 C9_1 C10_1 B1_1 171.3(3) . . . . ?
B2_1 C9_1 C10_1 B1_1 -3.8(4) . . . . ?
Cr01 C9_1 C10_1 B1_1 114.8(3) . . . . ?
C14_1 C9_1 C10_1 Cr01 56.5(2) . . . . ?
B2_1 C9_1 C10_1 Cr01 -118.6(3) . . . . ?
C3_1 B1_1 C10_1 C9_1 8.4(4) . . . . ?
C1_1 B1_1 C10_1 C9_1 -172.7(3) . . . . ?
C3_1 B1_1 C10_1 C11_1 -180.0(3) . . . . ?
C1_1 B1_1 C10_1 C11_1 -1.1(4) . . . . ?
C3_1 B1_1 C10_1 Cr01 93.1(3) . . . . ?
C1_1 B1_1 C10_1 Cr01 -88.0(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 3.2(4) . . . . ?
B1_1 C10_1 C11_1 C12_1 -168.5(3) . . . . ?
Cr01 C10_1 C11_1 C12_1 -53.1(3) . . . . ?
C9_1 C10_1 C11_1 Cr01 56.4(2) . . . . ?
B1_1 C10_1 C11_1 Cr01 -115.4(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -2.6(4) . . . . ?
Cr01 C11_1 C12_1 C13_1 -54.1(2) . . . . ?
C10_1 C11_1 C12_1 C17_1 178.7(3) . . . . ?
Cr01 C11_1 C12_1 C17_1 127.1(3) . . . . ?
C10_1 C11_1 C12_1 Cr01 51.6(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.8(4) . . . . ?
C17_1 C12_1 C13_1 C14_1 178.0(3) . . . . ?
Cr01 C12_1 C13_1 C14_1 -54.4(2) . . . . ?
C11_1 C12_1 C13_1 C18_1 -178.5(3) . . . . ?
C17_1 C12_1 C13_1 C18_1 0.2(4) . . . . ?
Cr01 C12_1 C13_1 C18_1 127.9(3) . . . . ?
C11_1 C12_1 C13_1 Cr01 53.6(2) . . . . ?
C17_1 C12_1 C13_1 Cr01 -127.6(3) . . . . ?
C12_1 C13_1 C14_1 C9_1 3.5(4) . . . . ?
C18_1 C13_1 C14_1 C9_1 -178.8(3) . . . . ?
Cr01 C13_1 C14_1 C9_1 -51.4(3) . . . . ?
C12_1 C13_1 C14_1 Cr01 54.9(2) . . . . ?
C18_1 C13_1 C14_1 Cr01 -127.4(3) . . . . ?
C10_1 C9_1 C14_1 C13_1 -2.8(4) . . . . ?
B2_1 C9_1 C14_1 C13_1 172.4(3) . . . . ?
Cr01 C9_1 C14_1 C13_1 52.8(3) . . . . ?
C10_1 C9_1 C14_1 Cr01 -55.5(2) . . . . ?
B2_1 C9_1 C14_1 Cr01 119.6(3) . . . . ?


_chemical_name_systematic        2-Cr
_chemical_name_common            {eta6-[2,3,6,7,9,10-Me6-9,10-DHDBA]}{Cr(CO)3}
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlGe052_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538787'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_AlGe052_AlGe_a      
;
PROBLEM: Large Hirshfeld Difference O1_13    --Li1_4    .       0.19 Ang.
RESPONSE: due to disorder
;
_vrf_PLAT911_AlGe052_AlGe_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: reflections hidden by beamstop
;
_vrf_PLAT971_AlGe052_AlGe_a      
;
PROBLEM: Check Calcd Resid. Dens.  1.08Ang From C1_4            1.80 eA-3
RESPONSE: due to disorder
;
_vrf_PLAT972_AlGe052_AlGe_a      
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From Mo1_4          -1.76 eA-3
RESPONSE: heavy atom absorption
;

_audit_creation_method           'CIF-fill 1.6l (K.Radacki, 2005-26)'
_audit_creation_date             2026-02-04
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C48 H70 B2 Li2 Mo2 O12'
_chemical_formula_sum            'C48 H70 B2 Li2 Mo2 O12'
_chemical_formula_weight         1066.42
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   42.0401(4)
_cell_length_b                   10.40700(10)
_cell_length_c                   24.2315(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.1540(10)
_cell_angle_gamma                90
_cell_volume                     10232.90(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    89460
_cell_measurement_theta_min      3.2620
_cell_measurement_theta_max      75.0140

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.480
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1391
0 1 0 0.1511
1 1 0 0.1634
-1 1 0 0.1505
1 -1 0 0.1386
-1 0 0 0.1493
1 0 0 0.1297
-1 -1 1 0.1336
0 -1 1 0.1283
1 -1 1 0.1389
-1 1 -1 0.1418
0 1 -1 0.1497
1 1 -1 0.1550
-1 0 -1 0.0830
1 0 1 0.0908
0 0 1 0.0881
0 0 -1 0.0624
1 0 -1 0.0957
-1 0 1 0.1006
1 1 1 0.1517
-1 -1 -1 0.1223
0 -1 -1 0.1355
0 1 1 0.1416
-1 1 1 0.1572

_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.553
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -90.00 -57.00   0.60    2.29    --  -42.00 -42.00 100.44   55
  2  ω    -95.00 -61.40   0.60    2.29    --  -46.00 -38.00  -5.26   56
  3  ω     66.00  96.00   0.60    2.29    --   50.00  51.00 -49.70   50
  4  ω     20.00  65.00   0.60    2.29    --   60.35 -95.00-150.00   75
  5  ω     20.00  65.00   0.60    2.29    --   60.35 -95.00-120.00   75
  6  ω   -110.00 -77.00   0.60    2.29    --  -62.00 -44.00  91.17   55
  7  ω   -110.00 -77.00   0.60    2.29    --  -62.00 -45.00 -16.56   55
  8  ω   -114.00 -83.40   0.60    2.29    --  -66.00 -46.00-124.59   51
  9  ω   -113.00 -83.00   0.60    2.29    --  -66.00 -47.00 -50.50   50
 10  ω   -118.00 -85.00   0.60    2.29    --  -70.00 -42.00  62.08   55
 11  ω   -119.00 -83.00   0.60    2.29    --  -70.00 -35.00  25.08   60
 12  ω   -118.00 -85.00   0.60    2.29    --  -70.00 -43.00 -37.93   55
 13  ω     34.00  79.00   0.60    2.29    --   74.86 -95.00-120.00   75
 14  ω   -124.00 -55.00   0.60    2.29    --  -75.87 -15.00 150.00  115
 15  ω    -99.00 -32.40   0.60    2.29    --  -75.87 125.00 120.00  111
 16  ω   -125.00 -95.00   0.60    2.29    --  -79.04 -52.00 -87.57   50
 17  ω   -127.00 -94.00   0.60    2.29    --  -79.04 -43.00 -68.99   55
 18  ω    -97.00 -36.40   0.60    2.29    --  -79.04 115.00 107.77  101
 19  ω    -97.00 -37.00   0.60    2.29    --  -79.04 114.00-105.35  100
 20  ω   -126.00 -96.00   0.60    2.29    --  -79.04 -49.00 149.39   50
 21  ω    -98.00 -35.00   0.60    2.29    --  -79.04 119.00 -57.39  105
 22  ω    -97.00 -36.40   0.60    2.29    --  -79.04 115.00  35.85  101
 23  ω    -97.00 -36.40   0.60    2.29    --  -79.04 115.00 -19.54  101
 24  ω    -97.00 -36.40   0.60    2.29    --  -79.04 115.00 -69.32  101
 25  ω    -97.00 -37.00   0.60    2.29    --  -79.04 114.00  68.12  100
 26  ω    -97.00 -37.00   0.60    2.29    --  -79.04 114.00  93.05  100
 27  ω   -121.00 -96.40   0.60    2.29    --  -79.04 -65.00 -32.18   41
 28  ω    -98.00 -35.00   0.60    2.29    --  -79.04 116.00   0.49  105
 29  ω    -98.00 -35.00   0.60    2.29    --  -79.04 116.00 145.64  105
 30  ω    -98.00 -35.00   0.60    2.29    --  -79.04 116.00-170.48  105
 31  ω     39.00  99.00   0.60    2.29    --   83.21-125.00 -60.00  100
 32  ω     57.00 129.60   0.60    2.29    --   83.21  15.00-150.00  121
 33  ω     43.00  88.00   0.60    2.29    --   83.21 -95.00 -30.00   75
 34  ω     57.00 129.60   0.60    2.29    --   83.21  15.00  90.00  121
 35  ω     39.00  99.00   0.60    2.29    --   83.21-125.00 120.00  100
 36  ω     39.00  99.00   0.60    2.29    --   83.21-125.00-180.00  100
 37  ω     43.00  88.00   0.60    2.29    --   83.21 -95.00   0.00   75
 38  ω     57.00 129.60   0.60    2.29    --   83.21  15.00 150.00  121
 39  ω    -54.00 -26.40   0.60    2.29    --  -10.00 -54.00-147.99   46
 40  ω    -36.00 -11.40   0.60    2.29    --  -14.00 121.00   1.87   41
 41  ω     32.00  59.00   0.60    2.29    --   18.00  58.00-156.24   45
 42  ω    -25.00   2.60   0.60    2.29    --  -18.00  98.00 133.26   46
 43  ω     32.00  59.00   0.60    2.29    --   18.00  58.00  14.88   45
 44  ω     46.00  76.00   0.60    2.29    --   30.00  52.00 -70.15   50
 45  ω    -78.00 -45.00   0.60    2.29    --  -30.00 -42.00  27.07   55
 46  ω     62.00  92.00   0.60    2.29    --   46.00  52.00-147.07   50
 47  ω   -126.00 -96.00   0.60    2.29    --  -79.04 -50.00-125.14   50
 48  ω     57.00 120.00   0.60    2.29    --   83.21  15.00 -30.00  105
 49  ω     57.00 129.60   0.60    2.29    --   83.21  15.00  30.00  121
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0075270000
_diffrn_orient_matrix_UB_12      0.0247014000
_diffrn_orient_matrix_UB_13      0.0648232000
_diffrn_orient_matrix_UB_21      -0.0216355000
_diffrn_orient_matrix_UB_22      0.1216081000
_diffrn_orient_matrix_UB_23      -0.0113739000
_diffrn_orient_matrix_UB_31      -0.0302643000
_diffrn_orient_matrix_UB_32      -0.0807162000
_diffrn_orient_matrix_UB_33      0.0027071000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            180812
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.267
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19427
_reflns_number_gt                18048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
The crystal was partially twinned (<10% non-overlapping reflections) but the twinning could not be resolved satisfyingly.
As a result, seven outlying reflections had to be omitted: (-5 1 25), (-10 0 20), (-10 1 1), (-11 2 25), (-6 0 24), (-14 0 26) and (-13 1 25). 
The asymmetric unit contains two crystallographically distinct molecules of the complex. 
One CO ligand of the 2nd molecule was modelled as twofold disordered (RESI 44/444 CO) in a 60:40 ratio.
ADPs within this disorder were restrained to similarity with Mo1_4 using SIMU 0.01.
All 12 Li-bound THF molecules were modelled as disordered using a total of 13 FVAR in the following ratios:
Molecule 1 at Li1: (RESI 5/51 THF) 71:29, (RESI 6/61 THF) 70:30, (RESI 7/71 THF) 67:33
Molecule 1 at Li2: (RESI 8/81 THF) 57:43, (RESI 9/91 THF) 60:40, (RESI 10/101 THF) 78:22
Molecule 1 at Li1: (RESI 11/111 THF) 60:40, (RESI 12/121 THF) 61:41, (RESI 13/131 THF) 75:25
Molecule 2 at Li2: (RESI 14/141 THF) 61:39, (RESI 15/151 THF) 60:40, (RESI 16/116 THF) 60:40
ADPs within the THF disorders were restrained to similarity with SIMU 0.008, 1,2- and 1,3-distances with SAME.
The Li-O distances from Li2 to RESI 8/81 and 15/151 THF were restrained to similarity using SADI 0.005.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0339P)²+65.2481P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19427
_refine_ls_number_parameters     1768
_refine_ls_number_restraints     4646
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.105
_geom_special_details            
;
 
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.64476(15) 0.6707(6) 0.9959(3) 0.0294(13) Uani 1 1 d . . . . .
B2_1 B 0.59949(15) 0.4282(6) 0.9805(3) 0.0280(13) Uani 1 1 d . . . . .
C1_1 C 0.58622(13) 0.5660(5) 0.9836(2) 0.0274(11) Uani 1 1 d . . . . .
C2_1 C 0.55146(13) 0.5873(5) 0.9785(2) 0.0319(12) Uani 1 1 d . . . . .
H2_1 H 0.537379 0.514445 0.973103 0.038 Uiso 1 1 calc R U . . .
C3_1 C 0.53776(13) 0.7044(6) 0.9811(2) 0.0320(12) Uani 1 1 d . . . . .
C4_1 C 0.55862(14) 0.8170(5) 0.9890(3) 0.0339(13) Uani 1 1 d . . . . .
C5_1 C 0.59144(13) 0.8020(5) 0.9938(2) 0.0304(12) Uani 1 1 d . . . . .
H5_1 H 0.604905 0.876672 0.999298 0.037 Uiso 1 1 calc R U . . .
C6_1 C 0.60693(13) 0.6793(5) 0.9909(2) 0.0312(12) Uani 1 1 d . . . . .
C7_1 C 0.65834(13) 0.5330(5) 0.9941(2) 0.0259(11) Uani 1 1 d . . . . .
C8_1 C 0.69326(13) 0.5095(5) 1.0007(2) 0.0302(12) Uani 1 1 d . . . . .
H8_1 H 0.707418 0.581911 1.004326 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.70693(14) 0.3913(6) 1.0021(3) 0.0349(13) Uani 1 1 d . . . . .
C10_1 C 0.68601(14) 0.2790(5) 0.9954(3) 0.0348(13) Uani 1 1 d . . . . .
C11_1 C 0.65318(14) 0.2940(5) 0.9880(2) 0.0305(12) Uani 1 1 d . . . . .
H11_1 H 0.639769 0.219261 0.983056 0.037 Uiso 1 1 calc R U . . .
C12_1 C 0.63733(13) 0.4182(5) 0.9870(2) 0.0286(11) Uani 1 1 d . . . . .
C13_1 C 0.50133(14) 0.7190(6) 0.9748(3) 0.0390(14) Uani 1 1 d . . . . .
H13A_1 H 0.497826 0.764737 1.008096 0.058 Uiso 1 1 calc R U . . .
H13B_1 H 0.491088 0.633882 0.972237 0.058 Uiso 1 1 calc R U . . .
H13C_1 H 0.491383 0.767955 0.940032 0.058 Uiso 1 1 calc R U . . .
C14_1 C 0.54440(15) 0.9488(6) 0.9928(3) 0.0430(15) Uani 1 1 d . . . . .
H14A_1 H 0.562056 1.012979 0.999239 0.065 Uiso 1 1 calc R U . . .
H14B_1 H 0.534023 0.950944 1.024580 0.065 Uiso 1 1 calc R U . . .
H14C_1 H 0.527878 0.968195 0.956979 0.065 Uiso 1 1 calc R U . . .
C15_1 C 0.74362(14) 0.3739(6) 1.0114(3) 0.0453(16) Uani 1 1 d . . . . .
H15A_1 H 0.747954 0.331042 0.978103 0.068 Uiso 1 1 calc R U . . .
H15B_1 H 0.752289 0.321315 1.045580 0.068 Uiso 1 1 calc R U . . .
H15C_1 H 0.754441 0.458120 1.016613 0.068 Uiso 1 1 calc R U . . .
C16_1 C 0.70075(16) 0.1457(6) 0.9977(3) 0.0472(17) Uani 1 1 d . . . . .
H16A_1 H 0.683114 0.081461 0.991282 0.071 Uiso 1 1 calc R U . . .
H16B_1 H 0.716098 0.131716 1.035309 0.071 Uiso 1 1 calc R U . . .
H16C_1 H 0.712587 0.137603 0.967984 0.071 Uiso 1 1 calc R U . . .
C17_1 C 0.66662(14) 0.7987(5) 1.0032(3) 0.0379(14) Uani 1 1 d . . . . .
H17A_1 H 0.668333 0.836106 1.040983 0.057 Uiso 1 1 calc R U . . .
H17B_1 H 0.656210 0.860686 0.973532 0.057 Uiso 1 1 calc R U . . .
H17C_1 H 0.688701 0.777582 0.999559 0.057 Uiso 1 1 calc R U . . .
C18_1 C 0.57583(14) 0.3050(5) 0.9724(3) 0.0358(13) Uani 1 1 d . . . . .
H18A_1 H 0.558616 0.312758 0.936419 0.054 Uiso 1 1 calc R U . . .
H18B_1 H 0.565622 0.299870 1.004353 0.054 Uiso 1 1 calc R U . . .
H18C_1 H 0.588787 0.227150 0.971484 0.054 Uiso 1 1 calc R U . . .
Mo1_2 Mo 0.63080(2) 0.52848(4) 1.07128(2) 0.02826(11) Uani 1 1 d . . . . .
Mo2_2 Mo 0.61567(2) 0.55937(4) 0.90648(2) 0.03011(11) Uani 1 1 d . . . . .
Li1_2 Li 0.6844(3) 0.4762(12) 0.7786(6) 0.055(3) Uani 1 1 d . . . . .
Li2_2 Li 0.5612(3) 0.3897(11) 1.1850(5) 0.045(3) Uani 1 1 d D . . . .
C1_2 C 0.63553(15) 0.6654(6) 1.1273(3) 0.0383(14) Uani 1 1 d . . . . .
C2_2 C 0.66765(16) 0.4450(6) 1.1228(3) 0.0393(14) Uani 1 1 d . . . . .
C3_2 C 0.60318(15) 0.4368(6) 1.1077(3) 0.0384(14) Uani 1 1 d . . . . .
C4_2 C 0.57785(16) 0.4956(7) 0.8493(3) 0.0435(15) Uani 1 1 d . . . . .
C5_2 C 0.61320(17) 0.7165(7) 0.8640(3) 0.0472(16) Uani 1 1 d . . . . .
C6_2 C 0.64125(16) 0.4936(7) 0.8597(3) 0.0460(16) Uani 1 1 d . . . . .
O7_2 O 0.63843(13) 0.7485(5) 1.1610(2) 0.0566(13) Uani 1 1 d . . . . .
O8_2 O 0.69014(11) 0.3918(5) 1.1536(2) 0.0571(13) Uani 1 1 d . . . . .
O9_2 O 0.58546(12) 0.3743(4) 1.1294(2) 0.0506(12) Uani 1 1 d . . . . .
O10_2 O 0.55489(12) 0.4552(6) 0.8152(2) 0.0695(16) Uani 1 1 d . . . . .
O11_2 O 0.61234(15) 0.8143(6) 0.8393(3) 0.082(2) Uani 1 1 d . . . . .
O12_2 O 0.65776(13) 0.4521(6) 0.8300(2) 0.0653(15) Uani 1 1 d . . . . .
B1_3 B 0.89531(16) 0.5733(6) 0.4856(3) 0.0299(13) Uani 1 1 d . . . . .
B2_3 B 0.85345(15) 0.3285(6) 0.4961(3) 0.0303(13) Uani 1 1 d . . . . .
C1_3 C 0.83981(13) 0.4674(5) 0.4974(2) 0.0283(11) Uani 1 1 d . . . . .
C2_3 C 0.80707(13) 0.4913(5) 0.5037(2) 0.0305(12) Uani 1 1 d . . . . .
H2_3 H 0.793675 0.419029 0.505959 0.037 Uiso 1 1 calc R U . . .
C3_3 C 0.79415(13) 0.6099(5) 0.5065(3) 0.0319(12) Uani 1 1 d . . . . .
C4_3 C 0.81362(14) 0.7217(5) 0.5016(2) 0.0317(12) Uani 1 1 d . . . . .
C5_3 C 0.84435(13) 0.7059(5) 0.4950(2) 0.0307(12) Uani 1 1 d . . . . .
H5_3 H 0.856673 0.780787 0.491780 0.037 Uiso 1 1 calc R U . . .
C6_3 C 0.85963(13) 0.5821(5) 0.4926(2) 0.0305(12) Uani 1 1 d . . . . .
C7_3 C 0.90854(13) 0.4333(5) 0.4838(2) 0.0285(11) Uani 1 1 d . . . . .
C8_3 C 0.94106(14) 0.4117(6) 0.4757(3) 0.0343(13) Uani 1 1 d . . . . .
H8_3 H 0.954114 0.484513 0.472665 0.041 Uiso 1 1 calc R U . . .
C9_3 C 0.95397(14) 0.2929(6) 0.4723(3) 0.0339(12) Uani 1 1 d . . . . .
C10_3 C 0.93513(15) 0.1814(6) 0.4787(3) 0.0360(13) Uani 1 1 d . . . . .
C11_3 C 0.90435(14) 0.1970(5) 0.4860(3) 0.0341(13) Uani 1 1 d . . . . .
H11_3 H 0.892091 0.122069 0.489355 0.041 Uiso 1 1 calc R U . . .
C12_3 C 0.88918(13) 0.3203(5) 0.4889(2) 0.0301(12) Uani 1 1 d . . . . .
C13_3 C 0.76033(14) 0.6276(6) 0.5158(3) 0.0395(14) Uani 1 1 d . . . . .
H13A_3 H 0.762160 0.674963 0.551488 0.059 Uiso 1 1 calc R U . . .
H13B_3 H 0.750385 0.543316 0.518287 0.059 Uiso 1 1 calc R U . . .
H13C_3 H 0.746458 0.676011 0.483785 0.059 Uiso 1 1 calc R U . . .
C14_3 C 0.79967(15) 0.8544(6) 0.5045(3) 0.0412(14) Uani 1 1 d . . . . .
H14A_3 H 0.815003 0.918707 0.496865 0.062 Uiso 1 1 calc R U . . .
H14B_3 H 0.796525 0.868748 0.542744 0.062 Uiso 1 1 calc R U . . .
H14C_3 H 0.778440 0.861965 0.475924 0.062 Uiso 1 1 calc R U . . .
C15_3 C 0.98787(15) 0.2786(7) 0.4631(3) 0.0436(15) Uani 1 1 d . . . . .
H15A_3 H 0.986353 0.232011 0.427409 0.065 Uiso 1 1 calc R U . . .
H15B_3 H 1.001952 0.230693 0.495139 0.065 Uiso 1 1 calc R U . . .
H15C_3 H 0.997359 0.363872 0.460947 0.065 Uiso 1 1 calc R U . . .
C16_3 C 0.94957(16) 0.0488(6) 0.4771(3) 0.0473(17) Uani 1 1 d . . . . .
H16A_3 H 0.933831 -0.015941 0.482954 0.071 Uiso 1 1 calc R U . . .
H16B_3 H 0.970101 0.041417 0.507518 0.071 Uiso 1 1 calc R U . . .
H16C_3 H 0.954149 0.034917 0.439948 0.071 Uiso 1 1 calc R U . . .
C17_3 C 0.91747(14) 0.6939(6) 0.4801(3) 0.0372(13) Uani 1 1 d . . . . .
H17A_3 H 0.936965 0.695975 0.512769 0.056 Uiso 1 1 calc R U . . .
H17B_3 H 0.904703 0.772952 0.479431 0.056 Uiso 1 1 calc R U . . .
H17C_3 H 0.924414 0.687263 0.444579 0.056 Uiso 1 1 calc R U . . .
C18_3 C 0.83313(14) 0.2021(5) 0.5014(3) 0.0348(13) Uani 1 1 d . . . . .
H18A_3 H 0.829038 0.153095 0.465644 0.052 Uiso 1 1 calc R U . . .
H18B_3 H 0.812061 0.226061 0.508654 0.052 Uiso 1 1 calc R U . . .
H18C_3 H 0.845795 0.149242 0.533006 0.052 Uiso 1 1 calc R U . . .
Mo1_4 Mo 0.85558(2) 0.45121(4) 0.40823(2) 0.03224(12) Uani 1 1 d . U . . .
Mo2_4 Mo 0.88983(2) 0.45958(4) 0.57412(2) 0.02809(11) Uani 1 1 d . . . . .
Li1_4 Li 0.9283(3) 0.5336(15) 0.2903(6) 0.063(4) Uani 1 1 d . . . . .
Li2_4 Li 0.8163(3) 0.5776(12) 0.6873(5) 0.050(3) Uani 1 1 d D . . . .
C1_4 C 0.81659(16) 0.5362(6) 0.3639(3) 0.0427(15) Uani 1 1 d . . . . .
C2_4 C 0.87614(19) 0.5074(9) 0.3519(3) 0.060(2) Uani 1 1 d . . . . .
C4_4 C 0.86750(15) 0.5393(6) 0.6234(3) 0.0393(14) Uani 1 1 d . . . . .
C5_4 C 0.93000(17) 0.5353(6) 0.6213(3) 0.0470(16) Uani 1 1 d . . . . .
C6_4 C 0.89741(15) 0.3153(6) 0.6260(3) 0.0360(13) Uani 1 1 d . . . . .
O7_4 O 0.79294(12) 0.5892(6) 0.3373(3) 0.0681(16) Uani 1 1 d . . . . .
O8_4 O 0.88943(16) 0.5429(8) 0.3171(3) 0.093(2) Uani 1 1 d . . . . .
C3_44 C 0.8344(3) 0.2959(11) 0.3671(5) 0.041(2) Uani 0.601(5) 1 d . U P A 1
O9_44 O 0.8218(2) 0.2033(8) 0.3445(4) 0.062(2) Uani 0.601(5) 1 d . U P A 1
C3_444 C 0.8490(5) 0.3141(17) 0.3564(7) 0.040(3) Uani 0.399(5) 1 d . U P A 2
O9_444 O 0.8442(4) 0.2214(13) 0.3259(6) 0.062(3) Uani 0.399(5) 1 d . U P A 2
O10_4 O 0.85238(12) 0.5909(4) 0.6522(2) 0.0483(11) Uani 1 1 d . . . . .
O11_4 O 0.95373(13) 0.5811(6) 0.6506(3) 0.0797(19) Uani 1 1 d . . . . .
O12_4 O 0.90147(12) 0.2271(4) 0.6570(2) 0.0521(12) Uani 1 1 d . . . . .
O1_5 O 0.6568(3) 0.4330(13) 0.6994(5) 0.040(2) Uani 0.71(4) 1 d D U P B 1
C2_5 C 0.6216(3) 0.4222(18) 0.6879(5) 0.047(2) Uani 0.71(4) 1 d D U P B 1
H2A_5 H 0.612914 0.487590 0.709872 0.056 Uiso 0.71(4) 1 calc R U P B 1
H2B_5 H 0.615395 0.336024 0.698919 0.056 Uiso 0.71(4) 1 calc R U P B 1
C3_5 C 0.6076(3) 0.4433(15) 0.6248(6) 0.046(2) Uani 0.71(4) 1 d D U P B 1
H3A_5 H 0.602060 0.534816 0.616243 0.056 Uiso 0.71(4) 1 calc R U P B 1
H3B_5 H 0.587674 0.390296 0.609749 0.056 Uiso 0.71(4) 1 calc R U P B 1
C4_5 C 0.6354(3) 0.4012(14) 0.6005(6) 0.045(2) Uani 0.71(4) 1 d D U P B 1
H4A_5 H 0.634067 0.443750 0.563388 0.054 Uiso 0.71(4) 1 calc R U P B 1
H4B_5 H 0.635270 0.306908 0.595171 0.054 Uiso 0.71(4) 1 calc R U P B 1
C5_5 C 0.6654(3) 0.4442(14) 0.6455(6) 0.041(2) Uani 0.71(4) 1 d D U P B 1
H5A_5 H 0.684517 0.388842 0.645332 0.050 Uiso 0.71(4) 1 calc R U P B 1
H5B_5 H 0.671000 0.534214 0.638793 0.050 Uiso 0.71(4) 1 calc R U P B 1
O1_51 O 0.6596(6) 0.463(3) 0.7114(11) 0.043(3) Uani 0.29(4) 1 d D U P B 2
C2_51 C 0.6241(6) 0.471(4) 0.6950(11) 0.045(3) Uani 0.29(4) 1 d D U P B 2
H2A_51 H 0.616698 0.552317 0.708640 0.054 Uiso 0.29(4) 1 calc R U P B 2
H2B_51 H 0.614386 0.398236 0.711349 0.054 Uiso 0.29(4) 1 calc R U P B 2
C3_51 C 0.6140(7) 0.465(3) 0.6307(12) 0.046(3) Uani 0.29(4) 1 d D U P B 2
H3A_51 H 0.608690 0.552128 0.614204 0.055 Uiso 0.29(4) 1 calc R U P B 2
H3B_51 H 0.594468 0.409243 0.616990 0.055 Uiso 0.29(4) 1 calc R U P B 2
C4_51 C 0.6436(8) 0.410(4) 0.6145(14) 0.045(3) Uani 0.29(4) 1 d D U P B 2
H4A_51 H 0.643094 0.314954 0.614380 0.054 Uiso 0.29(4) 1 calc R U P B 2
H4B_51 H 0.644738 0.440966 0.576429 0.054 Uiso 0.29(4) 1 calc R U P B 2
C5_51 C 0.6718(7) 0.460(3) 0.6608(14) 0.043(3) Uani 0.29(4) 1 d D U P B 2
H5A_51 H 0.691188 0.402884 0.666393 0.052 Uiso 0.29(4) 1 calc R U P B 2
H5B_51 H 0.678148 0.547499 0.651352 0.052 Uiso 0.29(4) 1 calc R U P B 2
O1_6 O 0.7044(4) 0.6414(15) 0.8142(7) 0.061(2) Uani 0.311(7) 1 d D U P B 1
C2_6 C 0.7066(6) 0.7427(19) 0.7746(8) 0.062(2) Uani 0.311(7) 1 d D U P B 1
H2A_6 H 0.691882 0.724947 0.736251 0.075 Uiso 0.311(7) 1 calc R U P B 1
H2B_6 H 0.729493 0.751107 0.771209 0.075 Uiso 0.311(7) 1 calc R U P B 1
C3_6 C 0.6961(6) 0.8627(18) 0.7994(8) 0.063(3) Uani 0.311(7) 1 d D U P B 1
H3A_6 H 0.671826 0.871726 0.788568 0.076 Uiso 0.311(7) 1 calc R U P B 1
H3B_6 H 0.706017 0.940160 0.786897 0.076 Uiso 0.311(7) 1 calc R U P B 1
C4_6 C 0.7093(7) 0.8405(19) 0.8627(8) 0.065(3) Uani 0.311(7) 1 d D U P B 1
H4A_6 H 0.732790 0.865801 0.875959 0.078 Uiso 0.311(7) 1 calc R U P B 1
H4B_6 H 0.696503 0.889426 0.884616 0.078 Uiso 0.311(7) 1 calc R U P B 1
C5_6 C 0.7053(7) 0.6994(19) 0.8691(7) 0.064(3) Uani 0.311(7) 1 d D U P B 1
H5A_6 H 0.724009 0.664559 0.899179 0.077 Uiso 0.311(7) 1 calc R U P B 1
H5B_6 H 0.684628 0.681168 0.879971 0.077 Uiso 0.311(7) 1 calc R U P B 1
O1_61 O 0.70141(17) 0.6480(8) 0.7812(3) 0.0562(17) Uani 0.689(7) 1 d D U P B 2
C2_61 C 0.6820(2) 0.7548(11) 0.7921(4) 0.0583(19) Uani 0.689(7) 1 d D U P B 2
H2A_61 H 0.658623 0.729132 0.785981 0.070 Uiso 0.689(7) 1 calc R U P B 2
H2B_61 H 0.683102 0.827600 0.766412 0.070 Uiso 0.689(7) 1 calc R U P B 2
C3_61 C 0.6967(3) 0.7921(13) 0.8539(5) 0.065(2) Uani 0.689(7) 1 d D U P B 2
H3A_61 H 0.682155 0.765886 0.878088 0.078 Uiso 0.689(7) 1 calc R U P B 2
H3B_61 H 0.700465 0.885952 0.857654 0.078 Uiso 0.689(7) 1 calc R U P B 2
C4_61 C 0.7292(3) 0.7191(12) 0.8703(4) 0.064(2) Uani 0.689(7) 1 d D U P B 2
H4A_61 H 0.747428 0.776594 0.889717 0.077 Uiso 0.689(7) 1 calc R U P B 2
H4B_61 H 0.727919 0.646720 0.896212 0.077 Uiso 0.689(7) 1 calc R U P B 2
C5_61 C 0.7342(2) 0.6712(12) 0.8159(4) 0.065(2) Uani 0.689(7) 1 d D U P B 2
H5A_61 H 0.745577 0.736137 0.798024 0.078 Uiso 0.689(7) 1 calc R U P B 2
H5B_61 H 0.747364 0.591009 0.821876 0.078 Uiso 0.689(7) 1 calc R U P B 2
O1_7 O 0.7201(4) 0.3560(11) 0.7990(6) 0.0630(18) Uani 0.668(8) 1 d D U P B 1
C2_7 C 0.7361(3) 0.2788(12) 0.7653(5) 0.069(2) Uani 0.668(8) 1 d D U P B 1
H2A_7 H 0.757364 0.317243 0.763770 0.083 Uiso 0.668(8) 1 calc R U P B 1
H2B_7 H 0.721961 0.269101 0.725794 0.083 Uiso 0.668(8) 1 calc R U P B 1
C3_7 C 0.7413(4) 0.1508(11) 0.7959(5) 0.077(3) Uani 0.668(8) 1 d D U P B 1
H3A_7 H 0.761548 0.108622 0.791370 0.093 Uiso 0.668(8) 1 calc R U P B 1
H3B_7 H 0.722295 0.092989 0.780807 0.093 Uiso 0.668(8) 1 calc R U P B 1
C4_7 C 0.7444(4) 0.1837(12) 0.8584(5) 0.071(2) Uani 0.668(8) 1 d D U P B 1
H4A_7 H 0.729952 0.128040 0.874436 0.085 Uiso 0.668(8) 1 calc R U P B 1
H4B_7 H 0.767466 0.172996 0.881552 0.085 Uiso 0.668(8) 1 calc R U P B 1
C5_7 C 0.7341(3) 0.3202(12) 0.8579(5) 0.068(2) Uani 0.668(8) 1 d D U P B 1
H5A_7 H 0.717495 0.330632 0.880009 0.082 Uiso 0.668(8) 1 calc R U P B 1
H5B_7 H 0.753259 0.375388 0.875212 0.082 Uiso 0.668(8) 1 calc R U P B 1
O1_71 O 0.7216(8) 0.367(2) 0.7979(12) 0.065(2) Uani 0.332(8) 1 d D U P B 2
C2_71 C 0.7158(6) 0.232(2) 0.7876(9) 0.068(2) Uani 0.332(8) 1 d D U P B 2
H2A_71 H 0.723719 0.203614 0.754478 0.082 Uiso 0.332(8) 1 calc R U P B 2
H2B_71 H 0.692054 0.211881 0.780044 0.082 Uiso 0.332(8) 1 calc R U P B 2
C3_71 C 0.7352(6) 0.168(2) 0.8419(11) 0.072(3) Uani 0.332(8) 1 d D U P B 2
H3A_71 H 0.743008 0.081866 0.833890 0.087 Uiso 0.332(8) 1 calc R U P B 2
H3B_71 H 0.721751 0.159061 0.869675 0.087 Uiso 0.332(8) 1 calc R U P B 2
C4_71 C 0.7638(5) 0.259(2) 0.8639(10) 0.073(3) Uani 0.332(8) 1 d D U P B 2
H4A_71 H 0.772545 0.251490 0.905834 0.088 Uiso 0.332(8) 1 calc R U P B 2
H4B_71 H 0.781824 0.241763 0.845486 0.088 Uiso 0.332(8) 1 calc R U P B 2
C5_71 C 0.7491(6) 0.3885(19) 0.8476(10) 0.070(3) Uani 0.332(8) 1 d D U P B 2
H5A_71 H 0.741299 0.426292 0.879273 0.084 Uiso 0.332(8) 1 calc R U P B 2
H5B_71 H 0.765396 0.447257 0.838203 0.084 Uiso 0.332(8) 1 calc R U P B 2
O1_8 O 0.5434(4) 0.5636(8) 1.1775(9) 0.0470(18) Uani 0.566(12) 1 d D U P A 1
C2_8 C 0.5161(3) 0.6110(12) 1.1324(7) 0.051(2) Uani 0.566(12) 1 d D U P A 1
H2A_8 H 0.495382 0.566505 1.133183 0.062 Uiso 0.566(12) 1 calc R U P A 1
H2B_8 H 0.520257 0.597450 1.094432 0.062 Uiso 0.566(12) 1 calc R U P A 1
C3_8 C 0.5139(3) 0.7519(10) 1.1444(6) 0.057(2) Uani 0.566(12) 1 d D U P A 1
H3A_8 H 0.506082 0.800767 1.108374 0.068 Uiso 0.566(12) 1 calc R U P A 1
H3B_8 H 0.498542 0.767068 1.168538 0.068 Uiso 0.566(12) 1 calc R U P A 1
C4_8 C 0.5481(3) 0.7917(12) 1.1752(7) 0.057(2) Uani 0.566(12) 1 d D U P A 1
H4A_8 H 0.547960 0.844081 1.209265 0.068 Uiso 0.566(12) 1 calc R U P A 1
H4B_8 H 0.558294 0.842501 1.149798 0.068 Uiso 0.566(12) 1 calc R U P A 1
C5_8 C 0.5665(4) 0.6683(14) 1.1924(7) 0.052(2) Uani 0.566(12) 1 d D U P A 1
H5A_8 H 0.584054 0.659004 1.172305 0.062 Uiso 0.566(12) 1 calc R U P A 1
H5B_8 H 0.576879 0.668091 1.234107 0.062 Uiso 0.566(12) 1 calc R U P A 1
O1_81 O 0.5448(6) 0.5654(10) 1.1811(11) 0.048(2) Uani 0.434(12) 1 d D U P A 2
C2_81 C 0.5264(5) 0.6240(15) 1.1285(9) 0.053(2) Uani 0.434(12) 1 d D U P A 2
H2A_81 H 0.502524 0.621744 1.125784 0.064 Uiso 0.434(12) 1 calc R U P A 2
H2B_81 H 0.530425 0.577820 1.095251 0.064 Uiso 0.434(12) 1 calc R U P A 2
C3_81 C 0.5383(4) 0.7607(13) 1.1297(6) 0.055(2) Uani 0.434(12) 1 d D U P A 2
H3A_81 H 0.519438 0.820910 1.118603 0.066 Uiso 0.434(12) 1 calc R U P A 2
H3B_81 H 0.552521 0.772315 1.103374 0.066 Uiso 0.434(12) 1 calc R U P A 2
C4_81 C 0.5575(5) 0.7829(16) 1.1910(7) 0.058(2) Uani 0.434(12) 1 d D U P A 2
H4A_81 H 0.575319 0.846682 1.193490 0.069 Uiso 0.434(12) 1 calc R U P A 2
H4B_81 H 0.543010 0.811970 1.214745 0.069 Uiso 0.434(12) 1 calc R U P A 2
C5_81 C 0.5713(5) 0.6509(18) 1.2086(8) 0.051(2) Uani 0.434(12) 1 d D U P A 2
H5A_81 H 0.591233 0.634557 1.194983 0.062 Uiso 0.434(12) 1 calc R U P A 2
H5B_81 H 0.577052 0.640864 1.250636 0.062 Uiso 0.434(12) 1 calc R U P A 2
O1_9 O 0.5944(5) 0.379(4) 1.2535(8) 0.055(2) Uani 0.399(5) 1 d D U P A 1
C2_9 C 0.6275(5) 0.430(2) 1.2625(8) 0.058(3) Uani 0.399(5) 1 d D U P A 1
H2A_9 H 0.627630 0.524409 1.266585 0.070 Uiso 0.399(5) 1 calc R U P A 1
H2B_9 H 0.636790 0.406984 1.230219 0.070 Uiso 0.399(5) 1 calc R U P A 1
C3_9 C 0.6467(4) 0.367(2) 1.3170(8) 0.063(3) Uani 0.399(5) 1 d D U P A 1
H3A_9 H 0.665286 0.421944 1.337399 0.075 Uiso 0.399(5) 1 calc R U P A 1
H3B_9 H 0.655486 0.282445 1.309169 0.075 Uiso 0.399(5) 1 calc R U P A 1
C4_9 C 0.6218(4) 0.351(2) 1.3514(7) 0.061(3) Uani 0.399(5) 1 d D U P A 1
H4A_9 H 0.626403 0.273297 1.375537 0.073 Uiso 0.399(5) 1 calc R U P A 1
H4B_9 H 0.621837 0.426985 1.376133 0.073 Uiso 0.399(5) 1 calc R U P A 1
C5_9 C 0.5896(4) 0.340(2) 1.3073(8) 0.061(2) Uani 0.399(5) 1 d D U P A 1
H5A_9 H 0.581822 0.249411 1.304842 0.074 Uiso 0.399(5) 1 calc R U P A 1
H5B_9 H 0.572825 0.394493 1.317612 0.074 Uiso 0.399(5) 1 calc R U P A 1
O1_91 O 0.5916(3) 0.367(2) 1.2592(5) 0.054(2) Uani 0.601(5) 1 d D U P A 2
C2_91 C 0.6266(3) 0.3846(16) 1.2759(5) 0.062(2) Uani 0.601(5) 1 d D U P A 2
H2A_91 H 0.632589 0.465050 1.259258 0.074 Uiso 0.601(5) 1 calc R U P A 2
H2B_91 H 0.637677 0.311983 1.262110 0.074 Uiso 0.601(5) 1 calc R U P A 2
C3_91 C 0.6374(3) 0.3912(15) 1.3400(5) 0.062(2) Uani 0.601(5) 1 d D U P A 2
H3A_91 H 0.654874 0.327198 1.355408 0.074 Uiso 0.601(5) 1 calc R U P A 2
H3B_91 H 0.645925 0.477795 1.352818 0.074 Uiso 0.601(5) 1 calc R U P A 2
C4_91 C 0.6073(3) 0.3622(15) 1.3599(5) 0.061(2) Uani 0.601(5) 1 d D U P A 2
H4A_91 H 0.607884 0.272724 1.373972 0.074 Uiso 0.601(5) 1 calc R U P A 2
H4B_91 H 0.605635 0.421315 1.390998 0.074 Uiso 0.601(5) 1 calc R U P A 2
C5_91 C 0.5789(3) 0.3809(15) 1.3087(5) 0.059(2) Uani 0.601(5) 1 d D U P A 2
H5A_91 H 0.561612 0.315832 1.308047 0.070 Uiso 0.601(5) 1 calc R U P A 2
H5B_91 H 0.569208 0.467393 1.309338 0.070 Uiso 0.601(5) 1 calc R U P A 2
O1_10 O 0.5255(2) 0.2695(10) 1.1759(5) 0.0430(17) Uani 0.782(13) 1 d D U P A 1
C2_10 C 0.5280(3) 0.1315(12) 1.1808(8) 0.0446(18) Uani 0.782(13) 1 d D U P A 1
H2A_10 H 0.547956 0.106634 1.210790 0.053 Uiso 0.782(13) 1 calc R U P A 1
H2B_10 H 0.529304 0.092894 1.144058 0.053 Uiso 0.782(13) 1 calc R U P A 1
C3_10 C 0.4972(2) 0.0863(9) 1.1964(5) 0.0489(19) Uani 0.782(13) 1 d D U P A 1
H3A_10 H 0.490101 0.000877 1.179724 0.059 Uiso 0.782(13) 1 calc R U P A 1
H3B_10 H 0.500694 0.082368 1.238367 0.059 Uiso 0.782(13) 1 calc R U P A 1
C4_10 C 0.4728(2) 0.1889(8) 1.1702(4) 0.0490(19) Uani 0.782(13) 1 d D U P A 1
H4A_10 H 0.462357 0.169921 1.129391 0.059 Uiso 0.782(13) 1 calc R U P A 1
H4B_10 H 0.455345 0.196083 1.190669 0.059 Uiso 0.782(13) 1 calc R U P A 1
C5_10 C 0.4926(2) 0.3091(9) 1.1762(5) 0.0459(18) Uani 0.782(13) 1 d D U P A 1
H5A_10 H 0.483349 0.368257 1.143987 0.055 Uiso 0.782(13) 1 calc R U P A 1
H5B_10 H 0.492761 0.353236 1.212445 0.055 Uiso 0.782(13) 1 calc R U P A 1
O1_101 O 0.5295(8) 0.267(4) 1.185(2) 0.045(2) Uani 0.218(13) 1 d D U P A 2
C2_101 C 0.5329(10) 0.132(4) 1.177(3) 0.045(3) Uani 0.218(13) 1 d D U P A 2
H2A_101 H 0.550544 0.095517 1.208536 0.054 Uiso 0.218(13) 1 calc R U P A 2
H2B_101 H 0.538527 0.114813 1.140411 0.054 Uiso 0.218(13) 1 calc R U P A 2
C3_101 C 0.5002(8) 0.071(3) 1.1763(16) 0.047(3) Uani 0.218(13) 1 d D U P A 2
H3A_101 H 0.503339 -0.012101 1.196782 0.057 Uiso 0.218(13) 1 calc R U P A 2
H3B_101 H 0.486776 0.057243 1.136618 0.057 Uiso 0.218(13) 1 calc R U P A 2
C4_101 C 0.4844(7) 0.169(3) 1.2068(15) 0.049(3) Uani 0.218(13) 1 d D U P A 2
H4A_101 H 0.460085 0.165198 1.193149 0.058 Uiso 0.218(13) 1 calc R U P A 2
H4B_101 H 0.491018 0.154568 1.248659 0.058 Uiso 0.218(13) 1 calc R U P A 2
C5_101 C 0.4971(9) 0.294(3) 1.1919(18) 0.047(3) Uani 0.218(13) 1 d D U P A 2
H5A_101 H 0.482564 0.328560 1.156085 0.056 Uiso 0.218(13) 1 calc R U P A 2
H5B_101 H 0.498364 0.357500 1.222888 0.056 Uiso 0.218(13) 1 calc R U P A 2
O1_11 O 0.9149(3) 0.584(3) 0.2124(5) 0.053(2) Uani 0.601(5) 1 d D U P A 1
C2_11 C 0.8816(3) 0.6214(16) 0.1888(5) 0.063(2) Uani 0.601(5) 1 d D U P A 1
H2A_11 H 0.878981 0.714342 0.195201 0.076 Uiso 0.601(5) 1 calc R U P A 1
H2B_11 H 0.866859 0.573152 0.207207 0.076 Uiso 0.601(5) 1 calc R U P A 1
C3_11 C 0.8729(3) 0.5929(14) 0.1256(4) 0.056(2) Uani 0.601(5) 1 d D U P A 1
H3A_11 H 0.862767 0.506846 0.117291 0.067 Uiso 0.601(5) 1 calc R U P A 1
H3B_11 H 0.857601 0.658248 0.103638 0.067 Uiso 0.601(5) 1 calc R U P A 1
C4_11 C 0.9057(3) 0.5984(16) 0.1119(5) 0.056(2) Uani 0.601(5) 1 d D U P A 1
H4A_11 H 0.906931 0.532010 0.083261 0.068 Uiso 0.601(5) 1 calc R U P A 1
H4B_11 H 0.909035 0.683749 0.096308 0.068 Uiso 0.601(5) 1 calc R U P A 1
C5_11 C 0.9308(3) 0.5745(15) 0.1662(5) 0.058(2) Uani 0.601(5) 1 d D U P A 1
H5A_11 H 0.940561 0.488036 0.165673 0.070 Uiso 0.601(5) 1 calc R U P A 1
H5B_11 H 0.948706 0.638994 0.171428 0.070 Uiso 0.601(5) 1 calc R U P A 1
O1_111 O 0.9152(5) 0.597(4) 0.2142(7) 0.056(2) Uani 0.399(5) 1 d D U P A 2
C2_111 C 0.8847(4) 0.578(2) 0.1709(7) 0.058(2) Uani 0.399(5) 1 d D U P A 2
H2A_111 H 0.867376 0.635992 0.177182 0.069 Uiso 0.399(5) 1 calc R U P A 2
H2B_111 H 0.876963 0.487775 0.171533 0.069 Uiso 0.399(5) 1 calc R U P A 2
C3_111 C 0.8922(4) 0.607(3) 0.1149(7) 0.059(2) Uani 0.399(5) 1 d D U P A 2
H3A_111 H 0.887926 0.698127 0.104271 0.070 Uiso 0.399(5) 1 calc R U P A 2
H3B_111 H 0.878946 0.552041 0.083806 0.070 Uiso 0.399(5) 1 calc R U P A 2
C4_111 C 0.9285(4) 0.575(2) 0.1268(7) 0.060(3) Uani 0.399(5) 1 d D U P A 2
H4A_111 H 0.932112 0.481938 0.124132 0.071 Uiso 0.399(5) 1 calc R U P A 2
H4B_111 H 0.938767 0.621138 0.100001 0.071 Uiso 0.399(5) 1 calc R U P A 2
C5_111 C 0.9418(4) 0.623(2) 0.1870(7) 0.060(3) Uani 0.399(5) 1 d D U P A 2
H5A_111 H 0.962119 0.576437 0.206585 0.072 Uiso 0.399(5) 1 calc R U P A 2
H5B_111 H 0.946645 0.716280 0.187523 0.072 Uiso 0.399(5) 1 calc R U P A 2
O1_12 O 0.9646(3) 0.6458(13) 0.3218(5) 0.060(2) Uani 0.606(18) 1 d D U P A 1
C2_12 C 0.9633(3) 0.7805(14) 0.3090(7) 0.061(2) Uani 0.606(18) 1 d D U P A 1
H2A_12 H 0.942465 0.817651 0.313825 0.073 Uiso 0.606(18) 1 calc R U P A 1
H2B_12 H 0.964061 0.794294 0.268995 0.073 Uiso 0.606(18) 1 calc R U P A 1
C3_12 C 0.9922(4) 0.8441(17) 0.3492(7) 0.057(2) Uani 0.606(18) 1 d D U P A 1
H3A_12 H 0.985323 0.891551 0.379577 0.069 Uiso 0.606(18) 1 calc R U P A 1
H3B_12 H 1.003213 0.904283 0.328539 0.069 Uiso 0.606(18) 1 calc R U P A 1
C4_12 C 1.0147(4) 0.732(2) 0.3740(14) 0.056(2) Uani 0.606(18) 1 d D U P A 1
H4A_12 H 1.029144 0.708934 0.349305 0.068 Uiso 0.606(18) 1 calc R U P A 1
H4B_12 H 1.028398 0.752180 0.412968 0.068 Uiso 0.606(18) 1 calc R U P A 1
C5_12 C 0.9901(6) 0.628(2) 0.3751(12) 0.058(2) Uani 0.606(18) 1 d D U P A 1
H5A_12 H 1.000327 0.542256 0.376545 0.069 Uiso 0.606(18) 1 calc R U P A 1
H5B_12 H 0.980826 0.638115 0.408456 0.069 Uiso 0.606(18) 1 calc R U P A 1
O1_121 O 0.9592(5) 0.649(2) 0.3365(8) 0.060(3) Uani 0.394(18) 1 d D U P A 2
C2_121 C 0.9585(5) 0.787(2) 0.3314(11) 0.061(3) Uani 0.394(18) 1 d D U P A 2
H2A_121 H 0.941958 0.823339 0.349520 0.073 Uiso 0.394(18) 1 calc R U P A 2
H2B_121 H 0.952585 0.812217 0.290624 0.073 Uiso 0.394(18) 1 calc R U P A 2
C3_121 C 0.9924(6) 0.835(2) 0.3611(12) 0.058(3) Uani 0.394(18) 1 d D U P A 2
H3A_121 H 0.992513 0.876492 0.397932 0.069 Uiso 0.394(18) 1 calc R U P A 2
H3B_121 H 1.000229 0.897810 0.336866 0.069 Uiso 0.394(18) 1 calc R U P A 2
C4_121 C 1.0138(6) 0.716(3) 0.371(2) 0.056(2) Uani 0.394(18) 1 d D U P A 2
H4A_121 H 1.023067 0.699334 0.337821 0.068 Uiso 0.394(18) 1 calc R U P A 2
H4B_121 H 1.032056 0.723649 0.405927 0.068 Uiso 0.394(18) 1 calc R U P A 2
C5_121 C 0.9900(9) 0.613(3) 0.377(2) 0.058(2) Uani 0.394(18) 1 d D U P A 2
H5A_121 H 0.997472 0.528011 0.366706 0.069 Uiso 0.394(18) 1 calc R U P A 2
H5B_121 H 0.987526 0.610075 0.416028 0.069 Uiso 0.394(18) 1 calc R U P A 2
O1_13 O 0.9451(7) 0.398(3) 0.3036(13) 0.044(3) Uani 0.25(3) 1 d D U P A 1
C2_13 C 0.9667(8) 0.353(3) 0.2702(15) 0.044(3) Uani 0.25(3) 1 d D U P A 1
H2A_13 H 0.987164 0.404381 0.277850 0.053 Uiso 0.25(3) 1 calc R U P A 1
H2B_13 H 0.955664 0.355825 0.228836 0.053 Uiso 0.25(3) 1 calc R U P A 1
C3_13 C 0.9741(7) 0.216(4) 0.2899(15) 0.047(3) Uani 0.25(3) 1 d D U P A 1
H3A_13 H 0.992432 0.212439 0.325190 0.056 Uiso 0.25(3) 1 calc R U P A 1
H3B_13 H 0.979885 0.163410 0.259943 0.056 Uiso 0.25(3) 1 calc R U P A 1
C4_13 C 0.9421(8) 0.172(3) 0.3010(16) 0.048(3) Uani 0.25(3) 1 d D U P A 1
H4A_13 H 0.928600 0.125374 0.267444 0.058 Uiso 0.25(3) 1 calc R U P A 1
H4B_13 H 0.946449 0.114478 0.334640 0.058 Uiso 0.25(3) 1 calc R U P A 1
C5_13 C 0.9248(8) 0.291(3) 0.3119(18) 0.046(3) Uani 0.25(3) 1 d D U P A 1
H5A_13 H 0.902674 0.296895 0.284860 0.056 Uiso 0.25(3) 1 calc R U P A 1
H5B_13 H 0.922323 0.291256 0.351372 0.056 Uiso 0.25(3) 1 calc R U P A 1
O1_131 O 0.9446(2) 0.3512(13) 0.3023(4) 0.0430(19) Uani 0.75(3) 1 d D U P A 2
C2_131 C 0.9683(3) 0.3021(16) 0.2742(5) 0.045(2) Uani 0.75(3) 1 d D U P A 2
H2A_131 H 0.989679 0.347353 0.287562 0.054 Uiso 0.75(3) 1 calc R U P A 2
H2B_131 H 0.960272 0.311990 0.232207 0.054 Uiso 0.75(3) 1 calc R U P A 2
C3_131 C 0.9718(2) 0.1622(16) 0.2907(5) 0.051(2) Uani 0.75(3) 1 d D U P A 2
H3A_131 H 0.987536 0.150275 0.328622 0.061 Uiso 0.75(3) 1 calc R U P A 2
H3B_131 H 0.979128 0.110706 0.261985 0.061 Uiso 0.75(3) 1 calc R U P A 2
C4_131 C 0.9371(3) 0.1263(14) 0.2922(5) 0.052(2) Uani 0.75(3) 1 d D U P A 2
H4A_131 H 0.924009 0.097637 0.254039 0.063 Uiso 0.75(3) 1 calc R U P A 2
H4B_131 H 0.937413 0.056771 0.320193 0.063 Uiso 0.75(3) 1 calc R U P A 2
C5_131 C 0.9231(3) 0.2483(14) 0.3099(6) 0.047(2) Uani 0.75(3) 1 d D U P A 2
H5A_131 H 0.900481 0.262951 0.285826 0.056 Uiso 0.75(3) 1 calc R U P A 2
H5B_131 H 0.922449 0.242893 0.350348 0.056 Uiso 0.75(3) 1 calc R U P A 2
O1_14 O 0.8366(4) 0.617(4) 0.7661(5) 0.0521(19) Uani 0.606(18) 1 d D U P A 1
C2_14 C 0.8710(3) 0.6288(16) 0.7967(5) 0.056(2) Uani 0.606(18) 1 d D U P A 1
H2A_14 H 0.878187 0.719607 0.798488 0.067 Uiso 0.606(18) 1 calc R U P A 1
H2B_14 H 0.885040 0.577457 0.777960 0.067 Uiso 0.606(18) 1 calc R U P A 1
C3_14 C 0.8729(4) 0.5782(19) 0.8552(6) 0.060(2) Uani 0.606(18) 1 d D U P A 1
H3A_14 H 0.889771 0.625241 0.884393 0.072 Uiso 0.606(18) 1 calc R U P A 1
H3B_14 H 0.878483 0.485614 0.857732 0.072 Uiso 0.606(18) 1 calc R U P A 1
C4_14 C 0.8389(4) 0.6001(18) 0.8636(5) 0.058(2) Uani 0.606(18) 1 d D U P A 1
H4A_14 H 0.833027 0.530553 0.886957 0.070 Uiso 0.606(18) 1 calc R U P A 1
H4B_14 H 0.837925 0.683324 0.882865 0.070 Uiso 0.606(18) 1 calc R U P A 1
C5_14 C 0.8163(3) 0.6004(16) 0.8056(6) 0.057(2) Uani 0.606(18) 1 d D U P A 1
H5A_14 H 0.804075 0.518320 0.797987 0.069 Uiso 0.606(18) 1 calc R U P A 1
H5B_14 H 0.800267 0.671645 0.801485 0.069 Uiso 0.606(18) 1 calc R U P A 1
O1_141 O 0.8370(6) 0.610(5) 0.7659(8) 0.054(2) Uani 0.394(18) 1 d D U P A 2
C2_141 C 0.8704(5) 0.567(3) 0.7869(8) 0.058(2) Uani 0.394(18) 1 d D U P A 2
H2A_141 H 0.885460 0.628424 0.775532 0.069 Uiso 0.394(18) 1 calc R U P A 2
H2B_141 H 0.873092 0.482102 0.769896 0.069 Uiso 0.394(18) 1 calc R U P A 2
C3_141 C 0.8791(6) 0.555(3) 0.8499(8) 0.056(3) Uani 0.394(18) 1 d D U P A 2
H3A_141 H 0.899505 0.603839 0.867387 0.067 Uiso 0.394(18) 1 calc R U P A 2
H3B_141 H 0.882388 0.464344 0.861787 0.067 Uiso 0.394(18) 1 calc R U P A 2
C4_141 C 0.8504(5) 0.612(3) 0.8672(8) 0.056(3) Uani 0.394(18) 1 d D U P A 2
H4A_141 H 0.842444 0.550691 0.892053 0.067 Uiso 0.394(18) 1 calc R U P A 2
H4B_141 H 0.856899 0.692546 0.888575 0.067 Uiso 0.394(18) 1 calc R U P A 2
C5_141 C 0.8239(5) 0.637(2) 0.8138(9) 0.057(2) Uani 0.394(18) 1 d D U P A 2
H5A_141 H 0.804613 0.581061 0.812490 0.068 Uiso 0.394(18) 1 calc R U P A 2
H5B_141 H 0.816730 0.727473 0.812656 0.068 Uiso 0.394(18) 1 calc R U P A 2
O1_15 O 0.7791(8) 0.690(4) 0.668(4) 0.059(2) Uani 0.399(5) 1 d D U P A 1
C2_15 C 0.7455(11) 0.653(2) 0.663(3) 0.061(2) Uani 0.399(5) 1 d D U P A 1
H2A_15 H 0.744130 0.601727 0.697140 0.074 Uiso 0.399(5) 1 calc R U P A 1
H2B_15 H 0.736791 0.600518 0.628588 0.074 Uiso 0.399(5) 1 calc R U P A 1
C3_15 C 0.7262(6) 0.775(2) 0.6603(12) 0.066(3) Uani 0.399(5) 1 d D U P A 1
H3A_15 H 0.721454 0.793952 0.697396 0.080 Uiso 0.399(5) 1 calc R U P A 1
H3B_15 H 0.705131 0.769775 0.630242 0.080 Uiso 0.399(5) 1 calc R U P A 1
C4_15 C 0.7488(4) 0.8769(19) 0.6456(10) 0.066(2) Uani 0.399(5) 1 d D U P A 1
H4A_15 H 0.745802 0.883147 0.603789 0.079 Uiso 0.399(5) 1 calc R U P A 1
H4B_15 H 0.744861 0.962281 0.660603 0.079 Uiso 0.399(5) 1 calc R U P A 1
C5_15 C 0.7823(5) 0.828(4) 0.675(2) 0.063(2) Uani 0.399(5) 1 d D U P A 1
H5A_15 H 0.799131 0.861660 0.656792 0.076 Uiso 0.399(5) 1 calc R U P A 1
H5B_15 H 0.788514 0.851371 0.715931 0.076 Uiso 0.399(5) 1 calc R U P A 1
O1_151 O 0.7792(5) 0.691(3) 0.669(3) 0.0582(17) Uani 0.601(5) 1 d D U P A 2
C2_151 C 0.7446(7) 0.6637(16) 0.662(2) 0.061(2) Uani 0.601(5) 1 d D U P A 2
H2A_151 H 0.741031 0.629045 0.697726 0.073 Uiso 0.601(5) 1 calc R U P A 2
H2B_151 H 0.736544 0.600126 0.630884 0.073 Uiso 0.601(5) 1 calc R U P A 2
C3_151 C 0.7271(4) 0.7896(16) 0.6469(8) 0.068(2) Uani 0.601(5) 1 d D U P A 2
H3A_151 H 0.706628 0.792749 0.659707 0.082 Uiso 0.601(5) 1 calc R U P A 2
H3B_151 H 0.721773 0.806338 0.605233 0.082 Uiso 0.601(5) 1 calc R U P A 2
C4_151 C 0.7527(3) 0.8843(14) 0.6800(7) 0.067(2) Uani 0.601(5) 1 d D U P A 2
H4A_151 H 0.749107 0.971219 0.662971 0.081 Uiso 0.601(5) 1 calc R U P A 2
H4B_151 H 0.752181 0.889105 0.720597 0.081 Uiso 0.601(5) 1 calc R U P A 2
C5_151 C 0.7845(4) 0.828(3) 0.6744(17) 0.064(2) Uani 0.601(5) 1 d D U P A 2
H5A_151 H 0.790342 0.863194 0.640368 0.076 Uiso 0.601(5) 1 calc R U P A 2
H5B_151 H 0.802612 0.847340 0.708699 0.076 Uiso 0.601(5) 1 calc R U P A 2
O1_16 O 0.7991(4) 0.4103(13) 0.6725(7) 0.060(2) Uani 0.399(5) 1 d D U P A 1
C2_16 C 0.8101(6) 0.3129(15) 0.6398(8) 0.066(2) Uani 0.399(5) 1 d D U P A 1
H2A_16 H 0.832425 0.332683 0.635912 0.079 Uiso 0.399(5) 1 calc R U P A 1
H2B_16 H 0.794811 0.305047 0.601192 0.079 Uiso 0.399(5) 1 calc R U P A 1
C3_16 C 0.8103(6) 0.1900(16) 0.6741(10) 0.069(2) Uani 0.399(5) 1 d D U P A 1
H3A_16 H 0.807183 0.113126 0.649158 0.083 Uiso 0.399(5) 1 calc R U P A 1
H3B_16 H 0.831076 0.180990 0.704575 0.083 Uiso 0.399(5) 1 calc R U P A 1
C4_16 C 0.7814(5) 0.2101(15) 0.6987(9) 0.069(3) Uani 0.399(5) 1 d D U P A 1
H4A_16 H 0.760533 0.185742 0.670933 0.083 Uiso 0.399(5) 1 calc R U P A 1
H4B_16 H 0.783867 0.159534 0.734184 0.083 Uiso 0.399(5) 1 calc R U P A 1
C5_16 C 0.7824(5) 0.3514(15) 0.7109(8) 0.065(3) Uani 0.399(5) 1 d D U P A 1
H5A_16 H 0.759768 0.386028 0.704295 0.078 Uiso 0.399(5) 1 calc R U P A 1
H5B_16 H 0.794490 0.368369 0.751144 0.078 Uiso 0.399(5) 1 calc R U P A 1
O1_161 O 0.8077(3) 0.3913(9) 0.6895(4) 0.058(2) Uani 0.601(5) 1 d D U P A 2
C2_161 C 0.8364(3) 0.3202(10) 0.7206(5) 0.062(2) Uani 0.601(5) 1 d D U P A 2
H2A_161 H 0.841103 0.337424 0.762173 0.074 Uiso 0.601(5) 1 calc R U P A 2
H2B_161 H 0.855973 0.343178 0.707318 0.074 Uiso 0.601(5) 1 calc R U P A 2
C3_161 C 0.8271(4) 0.1816(11) 0.7078(6) 0.074(3) Uani 0.601(5) 1 d D U P A 2
H3A_161 H 0.846863 0.126604 0.712316 0.088 Uiso 0.601(5) 1 calc R U P A 2
H3B_161 H 0.813506 0.148490 0.732383 0.088 Uiso 0.601(5) 1 calc R U P A 2
C4_161 C 0.8078(4) 0.1908(12) 0.6466(6) 0.073(2) Uani 0.601(5) 1 d D U P A 2
H4A_161 H 0.792345 0.117715 0.636235 0.088 Uiso 0.601(5) 1 calc R U P A 2
H4B_161 H 0.822688 0.191066 0.621002 0.088 Uiso 0.601(5) 1 calc R U P A 2
C5_161 C 0.7892(3) 0.3168(11) 0.6423(5) 0.067(2) Uani 0.601(5) 1 d D U P A 2
H5A_161 H 0.788239 0.360272 0.605587 0.081 Uiso 0.601(5) 1 calc R U P A 2
H5B_161 H 0.766446 0.302464 0.645421 0.081 Uiso 0.601(5) 1 calc R U P A 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C7_1 1.547(8) . ?
B1_1 C6_1 1.566(8) . ?
B1_1 C17_1 1.602(8) . ?
B1_1 Mo2_2 2.480(7) . ?
B1_1 Mo1_2 2.536(6) . ?
B2_1 C1_1 1.548(8) . ?
B2_1 C12_1 1.560(8) . ?
B2_1 C18_1 1.603(8) . ?
B2_1 Mo1_2 2.480(6) . ?
B2_1 Mo2_2 2.485(6) . ?
C1_1 C6_1 1.448(7) . ?
C1_1 C2_1 1.451(7) . ?
C1_1 Mo1_2 2.470(5) . ?
C1_1 Mo2_2 2.497(5) . ?
C2_1 C3_1 1.356(8) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.446(8) . ?
C3_1 C13_1 1.507(7) . ?
C4_1 C5_1 1.363(8) . ?
C4_1 C14_1 1.509(8) . ?
C5_1 C6_1 1.444(8) . ?
C5_1 H5_1 0.9500 . ?
C6_1 Mo1_2 2.498(6) . ?
C6_1 Mo2_2 2.504(6) . ?
C7_1 C8_1 1.455(7) . ?
C7_1 C12_1 1.469(7) . ?
C7_1 Mo2_2 2.410(5) . ?
C7_1 Mo1_2 2.444(5) . ?
C8_1 C9_1 1.354(8) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.447(8) . ?
C9_1 C15_1 1.511(8) . ?
C10_1 C11_1 1.354(8) . ?
C10_1 C16_1 1.514(8) . ?
C11_1 C12_1 1.451(7) . ?
C11_1 H11_1 0.9500 . ?
C12_1 Mo1_2 2.419(6) . ?
C12_1 Mo2_2 2.422(5) . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
Mo1_2 C3_2 1.890(6) . ?
Mo1_2 C2_2 1.924(7) . ?
Mo1_2 C1_2 1.942(6) . ?
Mo2_2 C6_2 1.883(7) . ?
Mo2_2 C5_2 1.921(7) . ?
Mo2_2 C4_2 1.934(7) . ?
Li1_2 O1_51 1.69(3) . ?
Li1_2 O1_71 1.89(3) . ?
Li1_2 O12_2 1.899(14) . ?
Li1_2 O1_7 1.916(18) . ?
Li1_2 O1_61 1.920(15) . ?
Li1_2 O1_6 2.01(2) . ?
Li1_2 O1_5 2.02(2) . ?
Li1_2 C5_51 2.77(4) . ?
Li2_2 O1_101 1.84(3) . ?
Li2_2 O1_9 1.87(2) . ?
Li2_2 O9_2 1.898(12) . ?
Li2_2 O1_10 1.920(14) . ?
Li2_2 O1_91 1.931(17) . ?
Li2_2 O1_81 1.947(13) . ?
Li2_2 O1_8 1.948(13) . ?
Li2_2 C5_81 2.79(2) . ?
C1_2 O7_2 1.174(8) . ?
C2_2 O8_2 1.178(8) . ?
C3_2 O9_2 1.208(7) . ?
C4_2 O10_2 1.172(8) . ?
C5_2 O11_2 1.176(8) . ?
C6_2 O12_2 1.203(8) . ?
B1_3 C6_3 1.555(8) . ?
B1_3 C7_3 1.564(8) . ?
B1_3 C17_3 1.590(8) . ?
B1_3 Mo1_4 2.506(7) . ?
B1_3 Mo2_4 2.512(6) . ?
B2_3 C1_3 1.559(8) . ?
B2_3 C12_3 1.559(8) . ?
B2_3 C18_3 1.591(8) . ?
B2_3 Mo2_4 2.503(6) . ?
B2_3 Mo1_4 2.504(7) . ?
C1_3 C2_3 1.445(7) . ?
C1_3 C6_3 1.477(7) . ?
C1_3 Mo2_4 2.417(5) . ?
C1_3 Mo1_4 2.426(6) . ?
C2_3 C3_3 1.357(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.445(8) . ?
C3_3 C13_3 1.508(8) . ?
C4_3 C5_3 1.353(8) . ?
C4_3 C14_3 1.510(8) . ?
C5_3 C6_3 1.449(7) . ?
C5_3 H5_3 0.9500 . ?
C6_3 Mo2_4 2.415(5) . ?
C6_3 Mo1_4 2.424(6) . ?
C7_3 C8_3 1.448(7) . ?
C7_3 C12_3 1.454(8) . ?
C7_3 Mo1_4 2.493(5) . ?
C7_3 Mo2_4 2.527(5) . ?
C8_3 C9_3 1.362(8) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.435(8) . ?
C9_3 C15_3 1.505(8) . ?
C10_3 C11_3 1.361(8) . ?
C10_3 C16_3 1.512(8) . ?
C11_3 C12_3 1.443(8) . ?
C11_3 H11_3 0.9500 . ?
C12_3 Mo1_4 2.496(6) . ?
C12_3 Mo2_4 2.518(6) . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
C16_3 H16A_3 0.9800 . ?
C16_3 H16B_3 0.9800 . ?
C16_3 H16C_3 0.9800 . ?
C17_3 H17A_3 0.9800 . ?
C17_3 H17B_3 0.9800 . ?
C17_3 H17C_3 0.9800 . ?
C18_3 H18A_3 0.9800 . ?
C18_3 H18B_3 0.9800 . ?
C18_3 H18C_3 0.9800 . ?
Mo1_4 C3_444 1.873(17) . ?
Mo1_4 C2_4 1.890(7) . ?
Mo1_4 C1_4 1.924(6) . ?
Mo1_4 C3_44 1.984(12) . ?
Mo2_4 C4_4 1.892(7) . ?
Mo2_4 C6_4 1.931(6) . ?
Mo2_4 C5_4 1.942(7) . ?
Li1_4 O1_13 1.57(3) . ?
Li1_4 O1_11 1.895(18) . ?
Li1_4 O1_111 1.90(3) . ?
Li1_4 O1_121 1.90(2) . ?
Li1_4 O8_4 1.913(14) . ?
Li1_4 O1_12 1.914(19) . ?
Li1_4 O1_131 2.01(2) . ?
Li1_4 C5_13 2.59(3) . ?
Li1_4 C2_13 2.61(4) . ?
Li2_4 O1_16 1.884(19) . ?
Li2_4 O1_141 1.91(3) . ?
Li2_4 O1_15 1.912(13) . ?
Li2_4 O1_151 1.913(13) . ?
Li2_4 O1_14 1.92(2) . ?
Li2_4 O10_4 1.929(13) . ?
Li2_4 O1_161 1.975(16) . ?
C1_4 O7_4 1.172(8) . ?
C2_4 O8_4 1.184(9) . ?
C4_4 O10_4 1.188(8) . ?
C5_4 O11_4 1.164(8) . ?
C6_4 O12_4 1.169(7) . ?
C3_44 O9_44 1.164(14) . ?
C3_444 O9_444 1.20(2) . ?
O1_5 C2_5 1.440(9) . ?
O1_5 C5_5 1.446(9) . ?
C2_5 C3_5 1.502(10) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.503(10) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.506(10) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
O1_51 C2_51 1.444(13) . ?
O1_51 C5_51 1.448(14) . ?
C2_51 C3_51 1.505(14) . ?
C2_51 H2A_51 0.9900 . ?
C2_51 H2B_51 0.9900 . ?
C3_51 C4_51 1.513(14) . ?
C3_51 H3A_51 0.9900 . ?
C3_51 H3B_51 0.9900 . ?
C4_51 C5_51 1.498(14) . ?
C4_51 H4A_51 0.9900 . ?
C4_51 H4B_51 0.9900 . ?
C5_51 H5A_51 0.9900 . ?
C5_51 H5B_51 0.9900 . ?
O1_6 C2_6 1.445(14) . ?
O1_6 C5_6 1.453(13) . ?
C2_6 C3_6 1.502(14) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.508(14) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 C5_6 1.490(14) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
O1_61 C5_61 1.436(10) . ?
O1_61 C2_61 1.444(10) . ?
C2_61 C3_61 1.513(11) . ?
C2_61 H2A_61 0.9900 . ?
C2_61 H2B_61 0.9900 . ?
C3_61 C4_61 1.521(11) . ?
C3_61 H3A_61 0.9900 . ?
C3_61 H3B_61 0.9900 . ?
C4_61 C5_61 1.477(11) . ?
C4_61 H4A_61 0.9900 . ?
C4_61 H4B_61 0.9900 . ?
C5_61 H5A_61 0.9900 . ?
C5_61 H5B_61 0.9900 . ?
O1_7 C2_7 1.432(14) . ?
O1_7 C5_7 1.442(12) . ?
C2_7 C3_7 1.512(12) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.526(12) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 C5_7 1.485(12) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
C5_7 H5A_7 0.9900 . ?
C5_7 H5B_7 0.9900 . ?
O1_71 C2_71 1.436(14) . ?
O1_71 C5_71 1.452(14) . ?
C2_71 C3_71 1.510(14) . ?
C2_71 H2A_71 0.9900 . ?
C2_71 H2B_71 0.9900 . ?
C3_71 C4_71 1.515(14) . ?
C3_71 H3A_71 0.9900 . ?
C3_71 H3B_71 0.9900 . ?
C4_71 C5_71 1.493(14) . ?
C4_71 H4A_71 0.9900 . ?
C4_71 H4B_71 0.9900 . ?
C5_71 H5A_71 0.9900 . ?
C5_71 H5B_71 0.9900 . ?
O1_8 C5_8 1.440(11) . ?
O1_8 C2_8 1.451(11) . ?
C2_8 C3_8 1.503(12) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.494(12) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 C5_8 1.502(12) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5B_8 0.9900 . ?
O1_81 C2_81 1.441(13) . ?
O1_81 C5_81 1.447(13) . ?
C2_81 C3_81 1.505(13) . ?
C2_81 H2A_81 0.9900 . ?
C2_81 H2B_81 0.9900 . ?
C3_81 C4_81 1.511(13) . ?
C3_81 H3A_81 0.9900 . ?
C3_81 H3B_81 0.9900 . ?
C4_81 C5_81 1.508(13) . ?
C4_81 H4A_81 0.9900 . ?
C4_81 H4B_81 0.9900 . ?
C5_81 H5A_81 0.9900 . ?
C5_81 H5B_81 0.9900 . ?
O1_9 C5_9 1.432(13) . ?
O1_9 C2_9 1.447(13) . ?
C2_9 C3_9 1.507(13) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.508(14) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 C5_9 1.494(13) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5B_9 0.9900 . ?
O1_91 C2_91 1.432(11) . ?
O1_91 C5_91 1.443(12) . ?
C2_91 C3_91 1.501(12) . ?
C2_91 H2A_91 0.9900 . ?
C2_91 H2B_91 0.9900 . ?
C3_91 C4_91 1.497(12) . ?
C3_91 H3A_91 0.9900 . ?
C3_91 H3B_91 0.9900 . ?
C4_91 C5_91 1.492(11) . ?
C4_91 H4A_91 0.9900 . ?
C4_91 H4B_91 0.9900 . ?
C5_91 H5A_91 0.9900 . ?
C5_91 H5B_91 0.9900 . ?
O1_10 C2_10 1.443(9) . ?
O1_10 C5_10 1.447(8) . ?
C2_10 C3_10 1.515(9) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.503(10) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 C5_10 1.488(10) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5B_10 0.9900 . ?
O1_101 C2_101 1.439(14) . ?
O1_101 C5_101 1.444(14) . ?
C2_101 C3_101 1.506(14) . ?
C2_101 H2A_101 0.9900 . ?
C2_101 H2B_101 0.9900 . ?
C3_101 C4_101 1.512(15) . ?
C3_101 H3A_101 0.9900 . ?
C3_101 H3B_101 0.9900 . ?
C4_101 C5_101 1.487(15) . ?
C4_101 H4A_101 0.9900 . ?
C4_101 H4B_101 0.9900 . ?
C5_101 H5A_101 0.9900 . ?
C5_101 H5B_101 0.9900 . ?
O1_11 C2_11 1.424(12) . ?
O1_11 C5_11 1.450(11) . ?
C2_11 C3_11 1.508(11) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.499(12) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 C5_11 1.478(12) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
C5_11 H5A_11 0.9900 . ?
C5_11 H5B_11 0.9900 . ?
O1_111 C2_111 1.443(13) . ?
O1_111 C5_111 1.465(13) . ?
C2_111 C3_111 1.503(13) . ?
C2_111 H2A_111 0.9900 . ?
C2_111 H2B_111 0.9900 . ?
C3_111 C4_111 1.512(14) . ?
C3_111 H3A_111 0.9900 . ?
C3_111 H3B_111 0.9900 . ?
C4_111 C5_111 1.504(13) . ?
C4_111 H4A_111 0.9900 . ?
C4_111 H4B_111 0.9900 . ?
C5_111 H5A_111 0.9900 . ?
C5_111 H5B_111 0.9900 . ?
O1_12 C2_12 1.434(11) . ?
O1_12 C5_12 1.458(13) . ?
C2_12 C3_12 1.498(12) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.519(12) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 C5_12 1.503(12) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C5_12 H5A_12 0.9900 . ?
C5_12 H5B_12 0.9900 . ?
O1_121 C2_121 1.437(13) . ?
O1_121 C5_121 1.450(13) . ?
C2_121 C3_121 1.507(13) . ?
C2_121 H2A_121 0.9900 . ?
C2_121 H2B_121 0.9900 . ?
C3_121 C4_121 1.512(14) . ?
C3_121 H3A_121 0.9900 . ?
C3_121 H3B_121 0.9900 . ?
C4_121 C5_121 1.498(14) . ?
C4_121 H4A_121 0.9900 . ?
C4_121 H4B_121 0.9900 . ?
C5_121 H5A_121 0.9900 . ?
C5_121 H5B_121 0.9900 . ?
O1_13 C2_13 1.444(14) . ?
O1_13 C5_13 1.449(14) . ?
C2_13 C3_13 1.503(14) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 C4_13 1.511(14) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C4_13 C5_13 1.495(14) . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 0.9900 . ?
C5_13 H5A_13 0.9900 . ?
C5_13 H5B_13 0.9900 . ?
O1_131 C2_131 1.441(9) . ?
O1_131 C5_131 1.443(8) . ?
C2_131 C3_131 1.507(10) . ?
C2_131 H2A_131 0.9900 . ?
C2_131 H2B_131 0.9900 . ?
C3_131 C4_131 1.514(10) . ?
C3_131 H3A_131 0.9900 . ?
C3_131 H3B_131 0.9900 . ?
C4_131 C5_131 1.507(10) . ?
C4_131 H4A_131 0.9900 . ?
C4_131 H4B_131 0.9900 . ?
C5_131 H5A_131 0.9900 . ?
C5_131 H5B_131 0.9900 . ?
O1_14 C2_14 1.447(13) . ?
O1_14 C5_14 1.448(12) . ?
C2_14 C3_14 1.494(12) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2B_14 0.9900 . ?
C3_14 C4_14 1.513(12) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3B_14 0.9900 . ?
C4_14 C5_14 1.476(11) . ?
C4_14 H4A_14 0.9900 . ?
C4_14 H4B_14 0.9900 . ?
C5_14 H5A_14 0.9900 . ?
C5_14 H5B_14 0.9900 . ?
O1_141 C2_141 1.434(14) . ?
O1_141 C5_141 1.437(14) . ?
C2_141 C3_141 1.478(13) . ?
C2_141 H2A_141 0.9900 . ?
C2_141 H2B_141 0.9900 . ?
C3_141 C4_141 1.496(13) . ?
C3_141 H3A_141 0.9900 . ?
C3_141 H3B_141 0.9900 . ?
C4_141 C5_141 1.493(13) . ?
C4_141 H4A_141 0.9900 . ?
C4_141 H4B_141 0.9900 . ?
C5_141 H5A_141 0.9900 . ?
C5_141 H5B_141 0.9900 . ?
O1_15 C2_15 1.441(13) . ?
O1_15 C5_15 1.443(14) . ?
C2_15 C3_15 1.499(14) . ?
C2_15 H2A_15 0.9900 . ?
C2_15 H2B_15 0.9900 . ?
C3_15 C4_15 1.528(14) . ?
C3_15 H3A_15 0.9900 . ?
C3_15 H3B_15 0.9900 . ?
C4_15 C5_15 1.493(15) . ?
C4_15 H4A_15 0.9900 . ?
C4_15 H4B_15 0.9900 . ?
C5_15 H5A_15 0.9900 . ?
C5_15 H5B_15 0.9900 . ?
O1_151 C5_151 1.443(11) . ?
O1_151 C2_151 1.449(11) . ?
C2_151 C3_151 1.501(12) . ?
C2_151 H2A_151 0.9900 . ?
C2_151 H2B_151 0.9900 . ?
C3_151 C4_151 1.523(13) . ?
C3_151 H3A_151 0.9900 . ?
C3_151 H3B_151 0.9900 . ?
C4_151 C5_151 1.501(14) . ?
C4_151 H4A_151 0.9900 . ?
C4_151 H4B_151 0.9900 . ?
C5_151 H5A_151 0.9900 . ?
C5_151 H5B_151 0.9900 . ?
O1_16 C2_16 1.436(13) . ?
O1_16 C5_16 1.441(13) . ?
C2_16 C3_16 1.524(14) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.501(14) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 C5_16 1.498(13) . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4B_16 0.9900 . ?
C5_16 H5A_16 0.9900 . ?
C5_16 H5B_16 0.9900 . ?
O1_161 C5_161 1.431(11) . ?
O1_161 C2_161 1.446(11) . ?
C2_161 C3_161 1.504(12) . ?
C2_161 H2A_161 0.9900 . ?
C2_161 H2B_161 0.9900 . ?
C3_161 C4_161 1.496(12) . ?
C3_161 H3A_161 0.9900 . ?
C3_161 H3B_161 0.9900 . ?
C4_161 C5_161 1.516(12) . ?
C4_161 H4A_161 0.9900 . ?
C4_161 H4B_161 0.9900 . ?
C5_161 H5A_161 0.9900 . ?
C5_161 H5B_161 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7_1 B1_1 C6_1 115.2(5) . . ?
C7_1 B1_1 C17_1 124.6(5) . . ?
C6_1 B1_1 C17_1 120.2(5) . . ?
C7_1 B1_1 Mo2_2 69.1(3) . . ?
C6_1 B1_1 Mo2_2 72.5(3) . . ?
C17_1 B1_1 Mo2_2 128.5(4) . . ?
C7_1 B1_1 Mo1_2 68.7(3) . . ?
C6_1 B1_1 Mo1_2 70.6(3) . . ?
C17_1 B1_1 Mo1_2 129.8(4) . . ?
Mo2_2 B1_1 Mo1_2 101.7(2) . . ?
C1_1 B2_1 C12_1 115.3(5) . . ?
C1_1 B2_1 C18_1 121.8(5) . . ?
C12_1 B2_1 C18_1 122.9(5) . . ?
C1_1 B2_1 Mo1_2 71.4(3) . . ?
C12_1 B2_1 Mo1_2 69.3(3) . . ?
C18_1 B2_1 Mo1_2 127.8(4) . . ?
C1_1 B2_1 Mo2_2 72.3(3) . . ?
C12_1 B2_1 Mo2_2 69.3(3) . . ?
C18_1 B2_1 Mo2_2 129.0(4) . . ?
Mo1_2 B2_1 Mo2_2 103.1(2) . . ?
C6_1 C1_1 C2_1 116.5(5) . . ?
C6_1 C1_1 B2_1 123.2(5) . . ?
C2_1 C1_1 B2_1 120.4(5) . . ?
C6_1 C1_1 Mo1_2 74.1(3) . . ?
C2_1 C1_1 Mo1_2 128.1(4) . . ?
B2_1 C1_1 Mo1_2 72.1(3) . . ?
C6_1 C1_1 Mo2_2 73.4(3) . . ?
C2_1 C1_1 Mo2_2 128.8(4) . . ?
B2_1 C1_1 Mo2_2 71.5(3) . . ?
Mo1_2 C1_1 Mo2_2 103.09(19) . . ?
C3_1 C2_1 C1_1 124.3(5) . . ?
C3_1 C2_1 H2_1 117.8 . . ?
C1_1 C2_1 H2_1 117.8 . . ?
C2_1 C3_1 C4_1 118.9(5) . . ?
C2_1 C3_1 C13_1 121.2(5) . . ?
C4_1 C3_1 C13_1 119.8(5) . . ?
C5_1 C4_1 C3_1 118.9(5) . . ?
C5_1 C4_1 C14_1 120.5(5) . . ?
C3_1 C4_1 C14_1 120.6(5) . . ?
C4_1 C5_1 C6_1 123.8(5) . . ?
C4_1 C5_1 H5_1 118.1 . . ?
C6_1 C5_1 H5_1 118.1 . . ?
C5_1 C6_1 C1_1 117.5(5) . . ?
C5_1 C6_1 B1_1 120.6(5) . . ?
C1_1 C6_1 B1_1 121.9(5) . . ?
C5_1 C6_1 Mo1_2 127.8(4) . . ?
C1_1 C6_1 Mo1_2 72.0(3) . . ?
B1_1 C6_1 Mo1_2 73.2(3) . . ?
C5_1 C6_1 Mo2_2 130.1(4) . . ?
C1_1 C6_1 Mo2_2 72.9(3) . . ?
B1_1 C6_1 Mo2_2 70.8(3) . . ?
Mo1_2 C6_1 Mo2_2 102.1(2) . . ?
C8_1 C7_1 C12_1 115.8(5) . . ?
C8_1 C7_1 B1_1 121.4(5) . . ?
C12_1 C7_1 B1_1 122.8(5) . . ?
C8_1 C7_1 Mo2_2 127.8(4) . . ?
C12_1 C7_1 Mo2_2 72.8(3) . . ?
B1_1 C7_1 Mo2_2 74.0(3) . . ?
C8_1 C7_1 Mo1_2 125.3(4) . . ?
C12_1 C7_1 Mo1_2 71.5(3) . . ?
B1_1 C7_1 Mo1_2 75.1(3) . . ?
Mo2_2 C7_1 Mo1_2 106.5(2) . . ?
C9_1 C8_1 C7_1 124.4(5) . . ?
C9_1 C8_1 H8_1 117.8 . . ?
C7_1 C8_1 H8_1 117.8 . . ?
C8_1 C9_1 C10_1 119.3(5) . . ?
C8_1 C9_1 C15_1 121.5(5) . . ?
C10_1 C9_1 C15_1 119.1(5) . . ?
C11_1 C10_1 C9_1 119.3(5) . . ?
C11_1 C10_1 C16_1 120.3(5) . . ?
C9_1 C10_1 C16_1 120.4(5) . . ?
C10_1 C11_1 C12_1 123.6(5) . . ?
C10_1 C11_1 H11_1 118.2 . . ?
C12_1 C11_1 H11_1 118.2 . . ?
C11_1 C12_1 C7_1 117.6(5) . . ?
C11_1 C12_1 B2_1 120.8(5) . . ?
C7_1 C12_1 B2_1 121.6(5) . . ?
C11_1 C12_1 Mo1_2 124.2(4) . . ?
C7_1 C12_1 Mo1_2 73.4(3) . . ?
B2_1 C12_1 Mo1_2 73.5(3) . . ?
C11_1 C12_1 Mo2_2 128.8(4) . . ?
C7_1 C12_1 Mo2_2 71.8(3) . . ?
B2_1 C12_1 Mo2_2 73.7(3) . . ?
Mo1_2 C12_1 Mo2_2 106.9(2) . . ?
C3_1 C13_1 H13A_1 109.5 . . ?
C3_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C3_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C4_1 C14_1 H14A_1 109.5 . . ?
C4_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C4_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C9_1 C15_1 H15A_1 109.5 . . ?
C9_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C9_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C10_1 C16_1 H16A_1 109.5 . . ?
C10_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C10_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
B1_1 C17_1 H17A_1 109.5 . . ?
B1_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
B1_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
B2_1 C18_1 H18A_1 109.5 . . ?
B2_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
B2_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C3_2 Mo1_2 C2_2 87.6(3) . . ?
C3_2 Mo1_2 C1_2 90.4(3) . . ?
C2_2 Mo1_2 C1_2 87.7(3) . . ?
C3_2 Mo1_2 C12_1 112.0(2) . . ?
C2_2 Mo1_2 C12_1 94.8(2) . . ?
C1_2 Mo1_2 C12_1 157.6(2) . . ?
C3_2 Mo1_2 C7_1 147.0(2) . . ?
C2_2 Mo1_2 C7_1 92.5(2) . . ?
C1_2 Mo1_2 C7_1 122.6(2) . . ?
C12_1 Mo1_2 C7_1 35.15(17) . . ?
C3_2 Mo1_2 C1_1 93.5(2) . . ?
C2_2 Mo1_2 C1_1 158.6(2) . . ?
C1_2 Mo1_2 C1_1 113.7(2) . . ?
C12_1 Mo1_2 C1_1 64.96(17) . . ?
C7_1 Mo1_2 C1_1 75.10(17) . . ?
C3_2 Mo1_2 B2_1 87.3(2) . . ?
C2_2 Mo1_2 B2_1 122.4(2) . . ?
C1_2 Mo1_2 B2_1 149.6(2) . . ?
C12_1 Mo1_2 B2_1 37.12(19) . . ?
C7_1 Mo1_2 B2_1 64.96(19) . . ?
C1_1 Mo1_2 B2_1 36.44(18) . . ?
C3_2 Mo1_2 C6_1 120.7(2) . . ?
C2_2 Mo1_2 C6_1 151.7(2) . . ?
C1_2 Mo1_2 C6_1 91.8(2) . . ?
C12_1 Mo1_2 C6_1 75.59(18) . . ?
C7_1 Mo1_2 C6_1 64.24(17) . . ?
C1_1 Mo1_2 C6_1 33.89(17) . . ?
B2_1 Mo1_2 C6_1 63.94(19) . . ?
C3_2 Mo1_2 B1_1 156.5(2) . . ?
C2_2 Mo1_2 B1_1 115.6(2) . . ?
C1_2 Mo1_2 B1_1 94.3(2) . . ?
C12_1 Mo1_2 B1_1 64.56(19) . . ?
C7_1 Mo1_2 B1_1 36.15(18) . . ?
C1_1 Mo1_2 B1_1 63.53(19) . . ?
B2_1 Mo1_2 B1_1 77.0(2) . . ?
C6_1 Mo1_2 B1_1 36.23(18) . . ?
C6_2 Mo2_2 C5_2 86.9(3) . . ?
C6_2 Mo2_2 C4_2 86.3(3) . . ?
C5_2 Mo2_2 C4_2 89.3(3) . . ?
C6_2 Mo2_2 C7_1 94.5(2) . . ?
C5_2 Mo2_2 C7_1 119.5(3) . . ?
C4_2 Mo2_2 C7_1 151.1(2) . . ?
C6_2 Mo2_2 C12_1 96.4(2) . . ?
C5_2 Mo2_2 C12_1 154.8(3) . . ?
C4_2 Mo2_2 C12_1 115.8(3) . . ?
C7_1 Mo2_2 C12_1 35.39(17) . . ?
C6_2 Mo2_2 B1_1 117.8(3) . . ?
C5_2 Mo2_2 B1_1 90.9(3) . . ?
C4_2 Mo2_2 B1_1 155.8(2) . . ?
C7_1 Mo2_2 B1_1 36.86(19) . . ?
C12_1 Mo2_2 B1_1 65.4(2) . . ?
C6_2 Mo2_2 B2_1 122.8(3) . . ?
C5_2 Mo2_2 B2_1 150.2(3) . . ?
C4_2 Mo2_2 B2_1 90.0(3) . . ?
C7_1 Mo2_2 B2_1 65.37(19) . . ?
C12_1 Mo2_2 B2_1 37.05(19) . . ?
B1_1 Mo2_2 B2_1 78.0(2) . . ?
C6_2 Mo2_2 C1_1 158.9(2) . . ?
C5_2 Mo2_2 C1_1 114.2(2) . . ?
C4_2 Mo2_2 C1_1 94.0(2) . . ?
C7_1 Mo2_2 C1_1 75.22(18) . . ?
C12_1 Mo2_2 C1_1 64.50(18) . . ?
B1_1 Mo2_2 C1_1 63.96(19) . . ?
B2_1 Mo2_2 C1_1 36.19(19) . . ?
C6_2 Mo2_2 C6_1 154.4(2) . . ?
C5_2 Mo2_2 C6_1 90.9(3) . . ?
C4_2 Mo2_2 C6_1 119.2(2) . . ?
C7_1 Mo2_2 C6_1 64.64(18) . . ?
C12_1 Mo2_2 C6_1 75.43(19) . . ?
B1_1 Mo2_2 C6_1 36.62(18) . . ?
B2_1 Mo2_2 C6_1 63.8(2) . . ?
C1_1 Mo2_2 C6_1 33.67(17) . . ?
O1_51 Li1_2 O1_71 116.7(14) . . ?
O1_51 Li1_2 O12_2 107.4(11) . . ?
O1_71 Li1_2 O12_2 110.5(14) . . ?
O12_2 Li1_2 O1_7 107.5(9) . . ?
O1_51 Li1_2 O1_61 103.9(12) . . ?
O1_71 Li1_2 O1_61 106.0(11) . . ?
O12_2 Li1_2 O1_61 112.3(7) . . ?
O12_2 Li1_2 O1_6 94.8(8) . . ?
O1_7 Li1_2 O1_6 103.7(9) . . ?
O12_2 Li1_2 O1_5 107.7(7) . . ?
O1_7 Li1_2 O1_5 108.5(8) . . ?
O1_6 Li1_2 O1_5 132.3(9) . . ?
O1_51 Li1_2 C5_51 25.9(8) . . ?
O1_71 Li1_2 C5_51 98.2(13) . . ?
O12_2 Li1_2 C5_51 133.0(8) . . ?
O1_61 Li1_2 C5_51 93.4(9) . . ?
O1_101 Li2_2 O9_2 117.6(17) . . ?
O1_9 Li2_2 O9_2 102.0(10) . . ?
O1_9 Li2_2 O1_10 116.3(11) . . ?
O9_2 Li2_2 O1_10 114.3(7) . . ?
O1_101 Li2_2 O1_91 102.6(17) . . ?
O9_2 Li2_2 O1_91 107.5(8) . . ?
O1_101 Li2_2 O1_81 113.8(17) . . ?
O9_2 Li2_2 O1_81 107.1(11) . . ?
O1_91 Li2_2 O1_81 107.5(12) . . ?
O1_9 Li2_2 O1_8 108.3(15) . . ?
O9_2 Li2_2 O1_8 106.1(9) . . ?
O1_10 Li2_2 O1_8 109.1(9) . . ?
O1_101 Li2_2 C5_81 138.3(16) . . ?
O9_2 Li2_2 C5_81 98.4(7) . . ?
O1_91 Li2_2 C5_81 84.3(9) . . ?
O1_81 Li2_2 C5_81 29.3(6) . . ?
O7_2 C1_2 Mo1_2 179.8(6) . . ?
O8_2 C2_2 Mo1_2 178.7(6) . . ?
O9_2 C3_2 Mo1_2 177.3(5) . . ?
O10_2 C4_2 Mo2_2 178.9(7) . . ?
O11_2 C5_2 Mo2_2 178.0(8) . . ?
O12_2 C6_2 Mo2_2 179.6(7) . . ?
C3_2 O9_2 Li2_2 140.4(6) . . ?
C6_2 O12_2 Li1_2 151.3(7) . . ?
C6_3 B1_3 C7_3 114.7(5) . . ?
C6_3 B1_3 C17_3 124.4(5) . . ?
C7_3 B1_3 C17_3 120.9(5) . . ?
C6_3 B1_3 Mo1_4 68.8(3) . . ?
C7_3 B1_3 Mo1_4 71.3(3) . . ?
C17_3 B1_3 Mo1_4 128.9(4) . . ?
C6_3 B1_3 Mo2_4 68.2(3) . . ?
C7_3 B1_3 Mo2_4 72.4(3) . . ?
C17_3 B1_3 Mo2_4 129.1(4) . . ?
Mo1_4 B1_3 Mo2_4 102.0(2) . . ?
C1_3 B2_3 C12_3 115.0(5) . . ?
C1_3 B2_3 C18_3 123.9(5) . . ?
C12_3 B2_3 C18_3 121.1(5) . . ?
C1_3 B2_3 Mo2_4 68.6(3) . . ?
C12_3 B2_3 Mo2_4 72.4(3) . . ?
C18_3 B2_3 Mo2_4 128.7(4) . . ?
C1_3 B2_3 Mo1_4 68.8(3) . . ?
C12_3 B2_3 Mo1_4 71.5(3) . . ?
C18_3 B2_3 Mo1_4 129.0(4) . . ?
Mo2_4 B2_3 Mo1_4 102.3(2) . . ?
C2_3 C1_3 C6_3 116.2(5) . . ?
C2_3 C1_3 B2_3 121.8(5) . . ?
C6_3 C1_3 B2_3 122.0(5) . . ?
C2_3 C1_3 Mo2_4 125.9(4) . . ?
C6_3 C1_3 Mo2_4 72.1(3) . . ?
B2_3 C1_3 Mo2_4 74.6(3) . . ?
C2_3 C1_3 Mo1_4 126.5(4) . . ?
C6_3 C1_3 Mo1_4 72.2(3) . . ?
B2_3 C1_3 Mo1_4 74.3(3) . . ?
Mo2_4 C1_3 Mo1_4 107.3(2) . . ?
C3_3 C2_3 C1_3 124.5(5) . . ?
C3_3 C2_3 H2_3 117.7 . . ?
C1_3 C2_3 H2_3 117.7 . . ?
C2_3 C3_3 C4_3 119.0(5) . . ?
C2_3 C3_3 C13_3 121.6(5) . . ?
C4_3 C3_3 C13_3 119.4(5) . . ?
C5_3 C4_3 C3_3 119.4(5) . . ?
C5_3 C4_3 C14_3 120.7(5) . . ?
C3_3 C4_3 C14_3 119.8(5) . . ?
C4_3 C5_3 C6_3 124.1(5) . . ?
C4_3 C5_3 H5_3 118.0 . . ?
C6_3 C5_3 H5_3 118.0 . . ?
C5_3 C6_3 C1_3 116.7(5) . . ?
C5_3 C6_3 B1_3 120.5(5) . . ?
C1_3 C6_3 B1_3 122.8(5) . . ?
C5_3 C6_3 Mo2_4 125.4(4) . . ?
C1_3 C6_3 Mo2_4 72.3(3) . . ?
B1_3 C6_3 Mo2_4 75.1(3) . . ?
C5_3 C6_3 Mo1_4 126.9(4) . . ?
C1_3 C6_3 Mo1_4 72.3(3) . . ?
B1_3 C6_3 Mo1_4 74.5(3) . . ?
Mo2_4 C6_3 Mo1_4 107.4(2) . . ?
C8_3 C7_3 C12_3 117.1(5) . . ?
C8_3 C7_3 B1_3 120.2(5) . . ?
C12_3 C7_3 B1_3 122.7(5) . . ?
C8_3 C7_3 Mo1_4 127.3(4) . . ?
C12_3 C7_3 Mo1_4 73.2(3) . . ?
B1_3 C7_3 Mo1_4 72.2(3) . . ?
C8_3 C7_3 Mo2_4 130.7(4) . . ?
C12_3 C7_3 Mo2_4 72.9(3) . . ?
B1_3 C7_3 Mo2_4 71.4(3) . . ?
Mo1_4 C7_3 Mo2_4 101.98(19) . . ?
C9_3 C8_3 C7_3 123.7(5) . . ?
C9_3 C8_3 H8_3 118.2 . . ?
C7_3 C8_3 H8_3 118.2 . . ?
C8_3 C9_3 C10_3 119.2(5) . . ?
C8_3 C9_3 C15_3 120.4(5) . . ?
C10_3 C9_3 C15_3 120.4(5) . . ?
C11_3 C10_3 C9_3 119.2(5) . . ?
C11_3 C10_3 C16_3 120.9(6) . . ?
C9_3 C10_3 C16_3 119.9(5) . . ?
C10_3 C11_3 C12_3 124.0(5) . . ?
C10_3 C11_3 H11_3 118.0 . . ?
C12_3 C11_3 H11_3 118.0 . . ?
C11_3 C12_3 C7_3 116.8(5) . . ?
C11_3 C12_3 B2_3 120.3(5) . . ?
C7_3 C12_3 B2_3 122.8(5) . . ?
C11_3 C12_3 Mo1_4 127.9(4) . . ?
C7_3 C12_3 Mo1_4 72.9(3) . . ?
B2_3 C12_3 Mo1_4 72.1(3) . . ?
C11_3 C12_3 Mo2_4 129.9(4) . . ?
C7_3 C12_3 Mo2_4 73.6(3) . . ?
B2_3 C12_3 Mo2_4 71.4(3) . . ?
Mo1_4 C12_3 Mo2_4 102.2(2) . . ?
C3_3 C13_3 H13A_3 109.5 . . ?
C3_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C3_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C4_3 C14_3 H14A_3 109.5 . . ?
C4_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C4_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C9_3 C15_3 H15A_3 109.5 . . ?
C9_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C9_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
C10_3 C16_3 H16A_3 109.5 . . ?
C10_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
C10_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
B1_3 C17_3 H17A_3 109.5 . . ?
B1_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
B1_3 C17_3 H17C_3 109.5 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?
B2_3 C18_3 H18A_3 109.5 . . ?
B2_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 109.5 . . ?
B2_3 C18_3 H18C_3 109.5 . . ?
H18A_3 C18_3 H18C_3 109.5 . . ?
H18B_3 C18_3 H18C_3 109.5 . . ?
C3_444 Mo1_4 C2_4 76.5(7) . . ?
C3_444 Mo1_4 C1_4 91.2(6) . . ?
C2_4 Mo1_4 C1_4 86.5(3) . . ?
C2_4 Mo1_4 C3_44 96.8(5) . . ?
C1_4 Mo1_4 C3_44 83.6(4) . . ?
C3_444 Mo1_4 C6_3 163.5(6) . . ?
C2_4 Mo1_4 C6_3 119.4(3) . . ?
C1_4 Mo1_4 C6_3 94.3(2) . . ?
C3_44 Mo1_4 C6_3 143.6(4) . . ?
C3_444 Mo1_4 C1_3 128.5(6) . . ?
C2_4 Mo1_4 C1_3 154.9(3) . . ?
C1_4 Mo1_4 C1_3 94.2(2) . . ?
C3_44 Mo1_4 C1_3 108.3(4) . . ?
C6_3 Mo1_4 C1_3 35.47(17) . . ?
C3_444 Mo1_4 C7_3 112.5(6) . . ?
C2_4 Mo1_4 C7_3 93.7(3) . . ?
C1_4 Mo1_4 C7_3 155.7(2) . . ?
C3_44 Mo1_4 C7_3 120.4(4) . . ?
C6_3 Mo1_4 C7_3 64.56(18) . . ?
C1_3 Mo1_4 C7_3 75.56(18) . . ?
C3_444 Mo1_4 C12_3 93.7(6) . . ?
C2_4 Mo1_4 C12_3 117.6(3) . . ?
C1_4 Mo1_4 C12_3 156.0(2) . . ?
C3_44 Mo1_4 C12_3 92.1(4) . . ?
C6_3 Mo1_4 C12_3 75.29(18) . . ?
C1_3 Mo1_4 C12_3 64.60(18) . . ?
C7_3 Mo1_4 C12_3 33.89(17) . . ?
C3_444 Mo1_4 B2_3 98.6(6) . . ?
C2_4 Mo1_4 B2_3 153.7(3) . . ?
C1_4 Mo1_4 B2_3 119.6(2) . . ?
C3_44 Mo1_4 B2_3 84.3(4) . . ?
C6_3 Mo1_4 B2_3 65.18(19) . . ?
C1_3 Mo1_4 B2_3 36.82(19) . . ?
C7_3 Mo1_4 B2_3 63.96(19) . . ?
C12_3 Mo1_4 B2_3 36.34(19) . . ?
C3_444 Mo1_4 B1_3 147.2(6) . . ?
C2_4 Mo1_4 B1_3 92.4(3) . . ?
C1_4 Mo1_4 B1_3 119.2(2) . . ?
C3_44 Mo1_4 B1_3 155.9(4) . . ?
C6_3 Mo1_4 B1_3 36.73(19) . . ?
C1_3 Mo1_4 B1_3 65.32(19) . . ?
C7_3 Mo1_4 B1_3 36.46(19) . . ?
C12_3 Mo1_4 B1_3 63.95(19) . . ?
B2_3 Mo1_4 B1_3 77.7(2) . . ?
C4_4 Mo2_4 C6_4 87.4(3) . . ?
C4_4 Mo2_4 C5_4 87.1(3) . . ?
C6_4 Mo2_4 C5_4 87.8(3) . . ?
C4_4 Mo2_4 C6_3 92.5(2) . . ?
C6_4 Mo2_4 C6_3 154.9(2) . . ?
C5_4 Mo2_4 C6_3 117.3(2) . . ?
C4_4 Mo2_4 C1_3 89.7(2) . . ?
C6_4 Mo2_4 C1_3 119.3(2) . . ?
C5_4 Mo2_4 C1_3 152.5(2) . . ?
C6_3 Mo2_4 C1_3 35.61(17) . . ?
C4_4 Mo2_4 B2_3 114.2(2) . . ?
C6_4 Mo2_4 B2_3 91.9(2) . . ?
C5_4 Mo2_4 B2_3 158.7(3) . . ?
C6_3 Mo2_4 B2_3 65.3(2) . . ?
C1_3 Mo2_4 B2_3 36.89(19) . . ?
C4_4 Mo2_4 B1_3 120.2(2) . . ?
C6_4 Mo2_4 B1_3 152.4(2) . . ?
C5_4 Mo2_4 B1_3 93.0(3) . . ?
C6_3 Mo2_4 B1_3 36.74(19) . . ?
C1_3 Mo2_4 B1_3 65.3(2) . . ?
B2_3 Mo2_4 B1_3 77.7(2) . . ?
C4_4 Mo2_4 C12_3 150.4(2) . . ?
C6_4 Mo2_4 C12_3 92.9(2) . . ?
C5_4 Mo2_4 C12_3 122.6(2) . . ?
C6_3 Mo2_4 C12_3 75.04(19) . . ?
C1_3 Mo2_4 C12_3 64.38(18) . . ?
B2_3 Mo2_4 C12_3 36.19(19) . . ?
B1_3 Mo2_4 C12_3 63.5(2) . . ?
C4_4 Mo2_4 C7_3 155.8(2) . . ?
C6_4 Mo2_4 C7_3 116.4(2) . . ?
C5_4 Mo2_4 C7_3 97.7(2) . . ?
C6_3 Mo2_4 C7_3 64.17(18) . . ?
C1_3 Mo2_4 C7_3 75.08(18) . . ?
B2_3 Mo2_4 C7_3 63.49(19) . . ?
B1_3 Mo2_4 C7_3 36.16(19) . . ?
C12_3 Mo2_4 C7_3 33.50(17) . . ?
O1_13 Li1_4 O1_11 116.8(16) . . ?
O1_111 Li1_4 O1_121 109.4(14) . . ?
O1_13 Li1_4 O8_4 110.8(12) . . ?
O1_11 Li1_4 O8_4 105.5(8) . . ?
O1_111 Li1_4 O8_4 104.8(9) . . ?
O1_121 Li1_4 O8_4 106.2(10) . . ?
O1_13 Li1_4 O1_12 101.2(13) . . ?
O1_11 Li1_4 O1_12 103.1(10) . . ?
O8_4 Li1_4 O1_12 119.8(10) . . ?
O1_111 Li1_4 O1_131 118.0(15) . . ?
O1_121 Li1_4 O1_131 110.8(9) . . ?
O8_4 Li1_4 O1_131 106.7(7) . . ?
O1_13 Li1_4 C5_13 29.7(9) . . ?
O1_11 Li1_4 C5_13 116.8(14) . . ?
O8_4 Li1_4 C5_13 83.2(8) . . ?
O1_12 Li1_4 C5_13 126.5(11) . . ?
O1_13 Li1_4 C2_13 28.7(10) . . ?
O1_11 Li1_4 C2_13 92.9(12) . . ?
O8_4 Li1_4 C2_13 136.5(10) . . ?
O1_12 Li1_4 C2_13 92.7(9) . . ?
C5_13 Li1_4 C2_13 53.4(8) . . ?
O1_16 Li2_4 O1_15 105.7(17) . . ?
O1_141 Li2_4 O1_151 105(2) . . ?
O1_16 Li2_4 O1_14 115.9(13) . . ?
O1_15 Li2_4 O1_14 104(3) . . ?
O1_16 Li2_4 O10_4 106.8(8) . . ?
O1_141 Li2_4 O10_4 102.8(10) . . ?
O1_15 Li2_4 O10_4 122(3) . . ?
O1_151 Li2_4 O10_4 122.4(19) . . ?
O1_14 Li2_4 O10_4 103.1(8) . . ?
O1_141 Li2_4 O1_161 100.6(19) . . ?
O1_151 Li2_4 O1_161 118.0(12) . . ?
O10_4 Li2_4 O1_161 104.6(6) . . ?
O7_4 C1_4 Mo1_4 179.2(7) . . ?
O8_4 C2_4 Mo1_4 179.0(8) . . ?
O10_4 C4_4 Mo2_4 177.0(6) . . ?
O11_4 C5_4 Mo2_4 178.5(7) . . ?
O12_4 C6_4 Mo2_4 178.8(6) . . ?
C2_4 O8_4 Li1_4 146.1(7) . . ?
O9_44 C3_44 Mo1_4 177.8(12) . . ?
O9_444 C3_444 Mo1_4 175.7(17) . . ?
C4_4 O10_4 Li2_4 146.1(6) . . ?
C2_5 O1_5 C5_5 108.6(6) . . ?
C2_5 O1_5 Li1_2 120.6(7) . . ?
C5_5 O1_5 Li1_2 128.5(7) . . ?
O1_5 C2_5 C3_5 107.1(7) . . ?
O1_5 C2_5 H2A_5 110.3 . . ?
C3_5 C2_5 H2A_5 110.3 . . ?
O1_5 C2_5 H2B_5 110.3 . . ?
C3_5 C2_5 H2B_5 110.3 . . ?
H2A_5 C2_5 H2B_5 108.6 . . ?
C2_5 C3_5 C4_5 102.7(8) . . ?
C2_5 C3_5 H3A_5 111.2 . . ?
C4_5 C3_5 H3A_5 111.2 . . ?
C2_5 C3_5 H3B_5 111.2 . . ?
C4_5 C3_5 H3B_5 111.2 . . ?
H3A_5 C3_5 H3B_5 109.1 . . ?
C3_5 C4_5 C5_5 102.6(7) . . ?
C3_5 C4_5 H4A_5 111.2 . . ?
C5_5 C4_5 H4A_5 111.2 . . ?
C3_5 C4_5 H4B_5 111.2 . . ?
C5_5 C4_5 H4B_5 111.2 . . ?
H4A_5 C4_5 H4B_5 109.2 . . ?
O1_5 C5_5 C4_5 105.7(7) . . ?
O1_5 C5_5 H5A_5 110.6 . . ?
C4_5 C5_5 H5A_5 110.6 . . ?
O1_5 C5_5 H5B_5 110.6 . . ?
C4_5 C5_5 H5B_5 110.6 . . ?
H5A_5 C5_5 H5B_5 108.7 . . ?
C2_51 O1_51 C5_51 109.6(12) . . ?
C2_51 O1_51 Li1_2 126.4(17) . . ?
C5_51 O1_51 Li1_2 123.4(17) . . ?
O1_51 C2_51 C3_51 106.0(12) . . ?
O1_51 C2_51 H2A_51 110.5 . . ?
C3_51 C2_51 H2A_51 110.5 . . ?
O1_51 C2_51 H2B_51 110.5 . . ?
C3_51 C2_51 H2B_51 110.5 . . ?
H2A_51 C2_51 H2B_51 108.7 . . ?
C2_51 C3_51 C4_51 104.7(13) . . ?
C2_51 C3_51 H3A_51 110.8 . . ?
C4_51 C3_51 H3A_51 110.8 . . ?
C2_51 C3_51 H3B_51 110.8 . . ?
C4_51 C3_51 H3B_51 110.8 . . ?
H3A_51 C3_51 H3B_51 108.9 . . ?
C5_51 C4_51 C3_51 102.6(13) . . ?
C5_51 C4_51 H4A_51 111.2 . . ?
C3_51 C4_51 H4A_51 111.2 . . ?
C5_51 C4_51 H4B_51 111.2 . . ?
C3_51 C4_51 H4B_51 111.2 . . ?
H4A_51 C4_51 H4B_51 109.2 . . ?
O1_51 C5_51 C4_51 104.8(13) . . ?
O1_51 C5_51 Li1_2 30.7(10) . . ?
C4_51 C5_51 Li1_2 133.9(14) . . ?
O1_51 C5_51 H5A_51 110.8 . . ?
C4_51 C5_51 H5A_51 110.8 . . ?
Li1_2 C5_51 H5A_51 88.0 . . ?
O1_51 C5_51 H5B_51 110.8 . . ?
C4_51 C5_51 H5B_51 110.8 . . ?
Li1_2 C5_51 H5B_51 101.1 . . ?
H5A_51 C5_51 H5B_51 108.9 . . ?
C2_6 O1_6 C5_6 108.3(12) . . ?
C2_6 O1_6 Li1_2 115.6(14) . . ?
C5_6 O1_6 Li1_2 131.2(13) . . ?
O1_6 C2_6 C3_6 105.3(12) . . ?
O1_6 C2_6 H2A_6 110.7 . . ?
C3_6 C2_6 H2A_6 110.7 . . ?
O1_6 C2_6 H2B_6 110.7 . . ?
C3_6 C2_6 H2B_6 110.7 . . ?
H2A_6 C2_6 H2B_6 108.8 . . ?
C2_6 C3_6 C4_6 102.2(13) . . ?
C2_6 C3_6 H3A_6 111.3 . . ?
C4_6 C3_6 H3A_6 111.3 . . ?
C2_6 C3_6 H3B_6 111.3 . . ?
C4_6 C3_6 H3B_6 111.3 . . ?
H3A_6 C3_6 H3B_6 109.2 . . ?
C5_6 C4_6 C3_6 103.6(13) . . ?
C5_6 C4_6 H4A_6 111.0 . . ?
C3_6 C4_6 H4A_6 111.0 . . ?
C5_6 C4_6 H4B_6 111.0 . . ?
C3_6 C4_6 H4B_6 111.0 . . ?
H4A_6 C4_6 H4B_6 109.0 . . ?
O1_6 C5_6 C4_6 106.9(12) . . ?
O1_6 C5_6 H5A_6 110.3 . . ?
C4_6 C5_6 H5A_6 110.3 . . ?
O1_6 C5_6 H5B_6 110.3 . . ?
C4_6 C5_6 H5B_6 110.3 . . ?
H5A_6 C5_6 H5B_6 108.6 . . ?
C5_61 O1_61 C2_61 105.5(7) . . ?
C5_61 O1_61 Li1_2 117.9(8) . . ?
C2_61 O1_61 Li1_2 120.0(7) . . ?
O1_61 C2_61 C3_61 105.9(8) . . ?
O1_61 C2_61 H2A_61 110.6 . . ?
C3_61 C2_61 H2A_61 110.6 . . ?
O1_61 C2_61 H2B_61 110.6 . . ?
C3_61 C2_61 H2B_61 110.6 . . ?
H2A_61 C2_61 H2B_61 108.7 . . ?
C2_61 C3_61 C4_61 103.8(8) . . ?
C2_61 C3_61 H3A_61 111.0 . . ?
C4_61 C3_61 H3A_61 111.0 . . ?
C2_61 C3_61 H3B_61 111.0 . . ?
C4_61 C3_61 H3B_61 111.0 . . ?
H3A_61 C3_61 H3B_61 109.0 . . ?
C5_61 C4_61 C3_61 105.3(8) . . ?
C5_61 C4_61 H4A_61 110.7 . . ?
C3_61 C4_61 H4A_61 110.7 . . ?
C5_61 C4_61 H4B_61 110.7 . . ?
C3_61 C4_61 H4B_61 110.7 . . ?
H4A_61 C4_61 H4B_61 108.8 . . ?
O1_61 C5_61 C4_61 103.8(8) . . ?
O1_61 C5_61 H5A_61 111.0 . . ?
C4_61 C5_61 H5A_61 111.0 . . ?
O1_61 C5_61 H5B_61 111.0 . . ?
C4_61 C5_61 H5B_61 111.0 . . ?
H5A_61 C5_61 H5B_61 109.0 . . ?
C2_7 O1_7 C5_7 106.8(9) . . ?
C2_7 O1_7 Li1_2 132.1(10) . . ?
C5_7 O1_7 Li1_2 120.9(12) . . ?
O1_7 C2_7 C3_7 104.1(9) . . ?
O1_7 C2_7 H2A_7 110.9 . . ?
C3_7 C2_7 H2A_7 110.9 . . ?
O1_7 C2_7 H2B_7 110.9 . . ?
C3_7 C2_7 H2B_7 110.9 . . ?
H2A_7 C2_7 H2B_7 109.0 . . ?
C2_7 C3_7 C4_7 104.7(9) . . ?
C2_7 C3_7 H3A_7 110.8 . . ?
C4_7 C3_7 H3A_7 110.8 . . ?
C2_7 C3_7 H3B_7 110.8 . . ?
C4_7 C3_7 H3B_7 110.8 . . ?
H3A_7 C3_7 H3B_7 108.9 . . ?
C5_7 C4_7 C3_7 104.8(9) . . ?
C5_7 C4_7 H4A_7 110.8 . . ?
C3_7 C4_7 H4A_7 110.8 . . ?
C5_7 C4_7 H4B_7 110.8 . . ?
C3_7 C4_7 H4B_7 110.8 . . ?
H4A_7 C4_7 H4B_7 108.9 . . ?
O1_7 C5_7 C4_7 107.4(9) . . ?
O1_7 C5_7 H5A_7 110.2 . . ?
C4_7 C5_7 H5A_7 110.2 . . ?
O1_7 C5_7 H5B_7 110.2 . . ?
C4_7 C5_7 H5B_7 110.2 . . ?
H5A_7 C5_7 H5B_7 108.5 . . ?
C2_71 O1_71 C5_71 110.9(13) . . ?
C2_71 O1_71 Li1_2 117(2) . . ?
C5_71 O1_71 Li1_2 122.6(18) . . ?
O1_71 C2_71 C3_71 104.7(13) . . ?
O1_71 C2_71 H2A_71 110.8 . . ?
C3_71 C2_71 H2A_71 110.8 . . ?
O1_71 C2_71 H2B_71 110.8 . . ?
C3_71 C2_71 H2B_71 110.8 . . ?
H2A_71 C2_71 H2B_71 108.9 . . ?
C2_71 C3_71 C4_71 103.2(13) . . ?
C2_71 C3_71 H3A_71 111.1 . . ?
C4_71 C3_71 H3A_71 111.1 . . ?
C2_71 C3_71 H3B_71 111.1 . . ?
C4_71 C3_71 H3B_71 111.1 . . ?
H3A_71 C3_71 H3B_71 109.1 . . ?
C5_71 C4_71 C3_71 103.6(13) . . ?
C5_71 C4_71 H4A_71 111.0 . . ?
C3_71 C4_71 H4A_71 111.0 . . ?
C5_71 C4_71 H4B_71 111.0 . . ?
C3_71 C4_71 H4B_71 111.0 . . ?
H4A_71 C4_71 H4B_71 109.0 . . ?
O1_71 C5_71 C4_71 105.4(12) . . ?
O1_71 C5_71 H5A_71 110.7 . . ?
C4_71 C5_71 H5A_71 110.7 . . ?
O1_71 C5_71 H5B_71 110.7 . . ?
C4_71 C5_71 H5B_71 110.7 . . ?
H5A_71 C5_71 H5B_71 108.8 . . ?
C5_8 O1_8 C2_8 106.3(9) . . ?
C5_8 O1_8 Li2_2 117.6(11) . . ?
C2_8 O1_8 Li2_2 126.4(11) . . ?
O1_8 C2_8 C3_8 105.1(8) . . ?
O1_8 C2_8 H2A_8 110.7 . . ?
C3_8 C2_8 H2A_8 110.7 . . ?
O1_8 C2_8 H2B_8 110.7 . . ?
C3_8 C2_8 H2B_8 110.7 . . ?
H2A_8 C2_8 H2B_8 108.8 . . ?
C4_8 C3_8 C2_8 105.6(9) . . ?
C4_8 C3_8 H3A_8 110.6 . . ?
C2_8 C3_8 H3A_8 110.6 . . ?
C4_8 C3_8 H3B_8 110.6 . . ?
C2_8 C3_8 H3B_8 110.6 . . ?
H3A_8 C3_8 H3B_8 108.8 . . ?
C3_8 C4_8 C5_8 105.1(9) . . ?
C3_8 C4_8 H4A_8 110.7 . . ?
C5_8 C4_8 H4A_8 110.7 . . ?
C3_8 C4_8 H4B_8 110.7 . . ?
C5_8 C4_8 H4B_8 110.7 . . ?
H4A_8 C4_8 H4B_8 108.8 . . ?
O1_8 C5_8 C4_8 108.3(9) . . ?
O1_8 C5_8 H5A_8 110.0 . . ?
C4_8 C5_8 H5A_8 110.0 . . ?
O1_8 C5_8 H5B_8 110.0 . . ?
C4_8 C5_8 H5B_8 110.0 . . ?
H5A_8 C5_8 H5B_8 108.4 . . ?
C2_81 O1_81 C5_81 108.4(13) . . ?
C2_81 O1_81 Li2_2 122.8(15) . . ?
C5_81 O1_81 Li2_2 109.6(13) . . ?
O1_81 C2_81 C3_81 106.6(10) . . ?
O1_81 C2_81 H2A_81 110.4 . . ?
C3_81 C2_81 H2A_81 110.4 . . ?
O1_81 C2_81 H2B_81 110.4 . . ?
C3_81 C2_81 H2B_81 110.4 . . ?
H2A_81 C2_81 H2B_81 108.6 . . ?
C2_81 C3_81 C4_81 104.6(11) . . ?
C2_81 C3_81 H3A_81 110.8 . . ?
C4_81 C3_81 H3A_81 110.8 . . ?
C2_81 C3_81 H3B_81 110.8 . . ?
C4_81 C3_81 H3B_81 110.8 . . ?
H3A_81 C3_81 H3B_81 108.9 . . ?
C5_81 C4_81 C3_81 101.9(11) . . ?
C5_81 C4_81 H4A_81 111.4 . . ?
C3_81 C4_81 H4A_81 111.4 . . ?
C5_81 C4_81 H4B_81 111.4 . . ?
C3_81 C4_81 H4B_81 111.4 . . ?
H4A_81 C4_81 H4B_81 109.2 . . ?
O1_81 C5_81 C4_81 103.7(10) . . ?
O1_81 C5_81 Li2_2 41.2(8) . . ?
C4_81 C5_81 Li2_2 143.4(10) . . ?
O1_81 C5_81 H5A_81 111.0 . . ?
C4_81 C5_81 H5A_81 111.0 . . ?
Li2_2 C5_81 H5A_81 82.1 . . ?
O1_81 C5_81 H5B_81 111.0 . . ?
C4_81 C5_81 H5B_81 111.0 . . ?
Li2_2 C5_81 H5B_81 95.2 . . ?
H5A_81 C5_81 H5B_81 109.0 . . ?
C5_9 O1_9 C2_9 109.1(12) . . ?
C5_9 O1_9 Li2_2 124.9(14) . . ?
C2_9 O1_9 Li2_2 125.3(13) . . ?
O1_9 C2_9 C3_9 104.4(12) . . ?
O1_9 C2_9 H2A_9 110.9 . . ?
C3_9 C2_9 H2A_9 110.9 . . ?
O1_9 C2_9 H2B_9 110.9 . . ?
C3_9 C2_9 H2B_9 110.9 . . ?
H2A_9 C2_9 H2B_9 108.9 . . ?
C2_9 C3_9 C4_9 103.9(11) . . ?
C2_9 C3_9 H3A_9 111.0 . . ?
C4_9 C3_9 H3A_9 111.0 . . ?
C2_9 C3_9 H3B_9 111.0 . . ?
C4_9 C3_9 H3B_9 111.0 . . ?
H3A_9 C3_9 H3B_9 109.0 . . ?
C5_9 C4_9 C3_9 104.1(11) . . ?
C5_9 C4_9 H4A_9 110.9 . . ?
C3_9 C4_9 H4A_9 110.9 . . ?
C5_9 C4_9 H4B_9 110.9 . . ?
C3_9 C4_9 H4B_9 110.9 . . ?
H4A_9 C4_9 H4B_9 108.9 . . ?
O1_9 C5_9 C4_9 108.1(12) . . ?
O1_9 C5_9 H5A_9 110.1 . . ?
C4_9 C5_9 H5A_9 110.1 . . ?
O1_9 C5_9 H5B_9 110.1 . . ?
C4_9 C5_9 H5B_9 110.1 . . ?
H5A_9 C5_9 H5B_9 108.4 . . ?
C2_91 O1_91 C5_91 109.2(10) . . ?
C2_91 O1_91 Li2_2 129.1(10) . . ?
C5_91 O1_91 Li2_2 117.5(11) . . ?
O1_91 C2_91 C3_91 107.9(9) . . ?
O1_91 C2_91 H2A_91 110.1 . . ?
C3_91 C2_91 H2A_91 110.1 . . ?
O1_91 C2_91 H2B_91 110.1 . . ?
C3_91 C2_91 H2B_91 110.1 . . ?
H2A_91 C2_91 H2B_91 108.4 . . ?
C4_91 C3_91 C2_91 105.8(9) . . ?
C4_91 C3_91 H3A_91 110.6 . . ?
C2_91 C3_91 H3A_91 110.6 . . ?
C4_91 C3_91 H3B_91 110.6 . . ?
C2_91 C3_91 H3B_91 110.6 . . ?
H3A_91 C3_91 H3B_91 108.7 . . ?
C5_91 C4_91 C3_91 105.5(9) . . ?
C5_91 C4_91 H4A_91 110.6 . . ?
C3_91 C4_91 H4A_91 110.6 . . ?
C5_91 C4_91 H4B_91 110.6 . . ?
C3_91 C4_91 H4B_91 110.6 . . ?
H4A_91 C4_91 H4B_91 108.8 . . ?
O1_91 C5_91 C4_91 106.7(9) . . ?
O1_91 C5_91 H5A_91 110.4 . . ?
C4_91 C5_91 H5A_91 110.4 . . ?
O1_91 C5_91 H5B_91 110.4 . . ?
C4_91 C5_91 H5B_91 110.4 . . ?
H5A_91 C5_91 H5B_91 108.6 . . ?
C2_10 O1_10 C5_10 109.4(6) . . ?
C2_10 O1_10 Li2_2 127.0(8) . . ?
C5_10 O1_10 Li2_2 122.2(8) . . ?
O1_10 C2_10 C3_10 106.3(7) . . ?
O1_10 C2_10 H2A_10 110.5 . . ?
C3_10 C2_10 H2A_10 110.5 . . ?
O1_10 C2_10 H2B_10 110.5 . . ?
C3_10 C2_10 H2B_10 110.5 . . ?
H2A_10 C2_10 H2B_10 108.7 . . ?
C4_10 C3_10 C2_10 102.0(8) . . ?
C4_10 C3_10 H3A_10 111.4 . . ?
C2_10 C3_10 H3A_10 111.4 . . ?
C4_10 C3_10 H3B_10 111.4 . . ?
C2_10 C3_10 H3B_10 111.4 . . ?
H3A_10 C3_10 H3B_10 109.2 . . ?
C5_10 C4_10 C3_10 104.6(7) . . ?
C5_10 C4_10 H4A_10 110.8 . . ?
C3_10 C4_10 H4A_10 110.8 . . ?
C5_10 C4_10 H4B_10 110.8 . . ?
C3_10 C4_10 H4B_10 110.8 . . ?
H4A_10 C4_10 H4B_10 108.9 . . ?
O1_10 C5_10 C4_10 105.8(6) . . ?
O1_10 C5_10 H5A_10 110.6 . . ?
C4_10 C5_10 H5A_10 110.6 . . ?
O1_10 C5_10 H5B_10 110.6 . . ?
C4_10 C5_10 H5B_10 110.6 . . ?
H5A_10 C5_10 H5B_10 108.7 . . ?
C2_101 O1_101 C5_101 109.5(14) . . ?
C2_101 O1_101 Li2_2 126(3) . . ?
C5_101 O1_101 Li2_2 125(3) . . ?
O1_101 C2_101 C3_101 106.9(14) . . ?
O1_101 C2_101 H2A_101 110.3 . . ?
C3_101 C2_101 H2A_101 110.3 . . ?
O1_101 C2_101 H2B_101 110.3 . . ?
C3_101 C2_101 H2B_101 110.3 . . ?
H2A_101 C2_101 H2B_101 108.6 . . ?
C2_101 C3_101 C4_101 103.3(15) . . ?
C2_101 C3_101 H3A_101 111.1 . . ?
C4_101 C3_101 H3A_101 111.1 . . ?
C2_101 C3_101 H3B_101 111.1 . . ?
C4_101 C3_101 H3B_101 111.1 . . ?
H3A_101 C3_101 H3B_101 109.1 . . ?
C5_101 C4_101 C3_101 103.8(14) . . ?
C5_101 C4_101 H4A_101 111.0 . . ?
C3_101 C4_101 H4A_101 111.0 . . ?
C5_101 C4_101 H4B_101 111.0 . . ?
C3_101 C4_101 H4B_101 111.0 . . ?
H4A_101 C4_101 H4B_101 109.0 . . ?
O1_101 C5_101 C4_101 105.7(14) . . ?
O1_101 C5_101 H5A_101 110.6 . . ?
C4_101 C5_101 H5A_101 110.6 . . ?
O1_101 C5_101 H5B_101 110.6 . . ?
C4_101 C5_101 H5B_101 110.6 . . ?
H5A_101 C5_101 H5B_101 108.7 . . ?
C2_11 O1_11 C5_11 108.1(10) . . ?
C2_11 O1_11 Li1_4 118.7(9) . . ?
C5_11 O1_11 Li1_4 132.4(12) . . ?
O1_11 C2_11 C3_11 107.8(9) . . ?
O1_11 C2_11 H2A_11 110.1 . . ?
C3_11 C2_11 H2A_11 110.1 . . ?
O1_11 C2_11 H2B_11 110.1 . . ?
C3_11 C2_11 H2B_11 110.1 . . ?
H2A_11 C2_11 H2B_11 108.5 . . ?
C4_11 C3_11 C2_11 103.0(9) . . ?
C4_11 C3_11 H3A_11 111.2 . . ?
C2_11 C3_11 H3A_11 111.2 . . ?
C4_11 C3_11 H3B_11 111.2 . . ?
C2_11 C3_11 H3B_11 111.2 . . ?
H3A_11 C3_11 H3B_11 109.1 . . ?
C5_11 C4_11 C3_11 106.4(8) . . ?
C5_11 C4_11 H4A_11 110.5 . . ?
C3_11 C4_11 H4A_11 110.5 . . ?
C5_11 C4_11 H4B_11 110.5 . . ?
C3_11 C4_11 H4B_11 110.5 . . ?
H4A_11 C4_11 H4B_11 108.6 . . ?
O1_11 C5_11 C4_11 108.0(9) . . ?
O1_11 C5_11 H5A_11 110.1 . . ?
C4_11 C5_11 H5A_11 110.1 . . ?
O1_11 C5_11 H5B_11 110.1 . . ?
C4_11 C5_11 H5B_11 110.1 . . ?
H5A_11 C5_11 H5B_11 108.4 . . ?
C2_111 O1_111 C5_111 109.6(12) . . ?
C2_111 O1_111 Li1_4 129.5(19) . . ?
C5_111 O1_111 Li1_4 116.1(14) . . ?
O1_111 C2_111 C3_111 105.8(12) . . ?
O1_111 C2_111 H2A_111 110.6 . . ?
C3_111 C2_111 H2A_111 110.6 . . ?
O1_111 C2_111 H2B_111 110.6 . . ?
C3_111 C2_111 H2B_111 110.6 . . ?
H2A_111 C2_111 H2B_111 108.7 . . ?
C2_111 C3_111 C4_111 102.9(11) . . ?
C2_111 C3_111 H3A_111 111.2 . . ?
C4_111 C3_111 H3A_111 111.2 . . ?
C2_111 C3_111 H3B_111 111.2 . . ?
C4_111 C3_111 H3B_111 111.2 . . ?
H3A_111 C3_111 H3B_111 109.1 . . ?
C5_111 C4_111 C3_111 102.4(12) . . ?
C5_111 C4_111 H4A_111 111.3 . . ?
C3_111 C4_111 H4A_111 111.3 . . ?
C5_111 C4_111 H4B_111 111.3 . . ?
C3_111 C4_111 H4B_111 111.3 . . ?
H4A_111 C4_111 H4B_111 109.2 . . ?
O1_111 C5_111 C4_111 104.0(12) . . ?
O1_111 C5_111 H5A_111 111.0 . . ?
C4_111 C5_111 H5A_111 111.0 . . ?
O1_111 C5_111 H5B_111 111.0 . . ?
C4_111 C5_111 H5B_111 111.0 . . ?
H5A_111 C5_111 H5B_111 109.0 . . ?
C2_12 O1_12 C5_12 106.9(9) . . ?
C2_12 O1_12 Li1_4 121.9(10) . . ?
C5_12 O1_12 Li1_4 127.0(11) . . ?
O1_12 C2_12 C3_12 108.2(9) . . ?
O1_12 C2_12 H2A_12 110.1 . . ?
C3_12 C2_12 H2A_12 110.1 . . ?
O1_12 C2_12 H2B_12 110.1 . . ?
C3_12 C2_12 H2B_12 110.1 . . ?
H2A_12 C2_12 H2B_12 108.4 . . ?
C2_12 C3_12 C4_12 103.6(10) . . ?
C2_12 C3_12 H3A_12 111.0 . . ?
C4_12 C3_12 H3A_12 111.0 . . ?
C2_12 C3_12 H3B_12 111.0 . . ?
C4_12 C3_12 H3B_12 111.0 . . ?
H3A_12 C3_12 H3B_12 109.0 . . ?
C5_12 C4_12 C3_12 101.4(9) . . ?
C5_12 C4_12 H4A_12 111.5 . . ?
C3_12 C4_12 H4A_12 111.5 . . ?
C5_12 C4_12 H4B_12 111.5 . . ?
C3_12 C4_12 H4B_12 111.5 . . ?
H4A_12 C4_12 H4B_12 109.3 . . ?
O1_12 C5_12 C4_12 104.1(11) . . ?
O1_12 C5_12 H5A_12 110.9 . . ?
C4_12 C5_12 H5A_12 110.9 . . ?
O1_12 C5_12 H5B_12 110.9 . . ?
C4_12 C5_12 H5B_12 110.9 . . ?
H5A_12 C5_12 H5B_12 108.9 . . ?
C2_121 O1_121 C5_121 108.0(13) . . ?
C2_121 O1_121 Li1_4 125.7(14) . . ?
C5_121 O1_121 Li1_4 125.7(18) . . ?
O1_121 C2_121 C3_121 107.3(11) . . ?
O1_121 C2_121 H2A_121 110.3 . . ?
C3_121 C2_121 H2A_121 110.3 . . ?
O1_121 C2_121 H2B_121 110.3 . . ?
C3_121 C2_121 H2B_121 110.3 . . ?
H2A_121 C2_121 H2B_121 108.5 . . ?
C2_121 C3_121 C4_121 104.5(12) . . ?
C2_121 C3_121 H3A_121 110.8 . . ?
C4_121 C3_121 H3A_121 110.8 . . ?
C2_121 C3_121 H3B_121 110.8 . . ?
C4_121 C3_121 H3B_121 110.8 . . ?
H3A_121 C3_121 H3B_121 108.9 . . ?
C5_121 C4_121 C3_121 102.4(15) . . ?
C5_121 C4_121 H4A_121 111.3 . . ?
C3_121 C4_121 H4A_121 111.3 . . ?
C5_121 C4_121 H4B_121 111.3 . . ?
C3_121 C4_121 H4B_121 111.3 . . ?
H4A_121 C4_121 H4B_121 109.2 . . ?
O1_121 C5_121 C4_121 104.8(13) . . ?
O1_121 C5_121 H5A_121 110.8 . . ?
C4_121 C5_121 H5A_121 110.8 . . ?
O1_121 C5_121 H5B_121 110.8 . . ?
C4_121 C5_121 H5B_121 110.8 . . ?
H5A_121 C5_121 H5B_121 108.9 . . ?
C2_13 O1_13 C5_13 107.7(13) . . ?
C2_13 O1_13 Li1_4 119.7(19) . . ?
C5_13 O1_13 Li1_4 117.8(18) . . ?
O1_13 C2_13 C3_13 104.0(13) . . ?
O1_13 C2_13 Li1_4 31.5(11) . . ?
C3_13 C2_13 Li1_4 135.2(13) . . ?
O1_13 C2_13 H2A_13 111.0 . . ?
C3_13 C2_13 H2A_13 111.0 . . ?
Li1_4 C2_13 H2A_13 97.0 . . ?
O1_13 C2_13 H2B_13 111.0 . . ?
C3_13 C2_13 H2B_13 111.0 . . ?
Li1_4 C2_13 H2B_13 90.8 . . ?
H2A_13 C2_13 H2B_13 109.0 . . ?
C2_13 C3_13 C4_13 102.9(13) . . ?
C2_13 C3_13 H3A_13 111.2 . . ?
C4_13 C3_13 H3A_13 111.2 . . ?
C2_13 C3_13 H3B_13 111.2 . . ?
C4_13 C3_13 H3B_13 111.2 . . ?
H3A_13 C3_13 H3B_13 109.1 . . ?
C5_13 C4_13 C3_13 106.1(12) . . ?
C5_13 C4_13 H4A_13 110.5 . . ?
C3_13 C4_13 H4A_13 110.5 . . ?
C5_13 C4_13 H4B_13 110.5 . . ?
C3_13 C4_13 H4B_13 110.5 . . ?
H4A_13 C4_13 H4B_13 108.7 . . ?
O1_13 C5_13 C4_13 106.3(12) . . ?
O1_13 C5_13 Li1_4 32.5(11) . . ?
C4_13 C5_13 Li1_4 135.8(14) . . ?
O1_13 C5_13 H5A_13 110.5 . . ?
C4_13 C5_13 H5A_13 110.5 . . ?
Li1_4 C5_13 H5A_13 84.4 . . ?
O1_13 C5_13 H5B_13 110.5 . . ?
C4_13 C5_13 H5B_13 110.5 . . ?
Li1_4 C5_13 H5B_13 102.8 . . ?
H5A_13 C5_13 H5B_13 108.7 . . ?
C2_131 O1_131 C5_131 109.3(6) . . ?
C2_131 O1_131 Li1_4 121.1(6) . . ?
C5_131 O1_131 Li1_4 121.1(7) . . ?
O1_131 C2_131 C3_131 104.3(7) . . ?
O1_131 C2_131 H2A_131 110.9 . . ?
C3_131 C2_131 H2A_131 110.9 . . ?
O1_131 C2_131 H2B_131 110.9 . . ?
C3_131 C2_131 H2B_131 110.9 . . ?
H2A_131 C2_131 H2B_131 108.9 . . ?
C2_131 C3_131 C4_131 102.6(7) . . ?
C2_131 C3_131 H3A_131 111.2 . . ?
C4_131 C3_131 H3A_131 111.2 . . ?
C2_131 C3_131 H3B_131 111.2 . . ?
C4_131 C3_131 H3B_131 111.2 . . ?
H3A_131 C3_131 H3B_131 109.2 . . ?
C5_131 C4_131 C3_131 104.3(7) . . ?
C5_131 C4_131 H4A_131 110.9 . . ?
C3_131 C4_131 H4A_131 110.9 . . ?
C5_131 C4_131 H4B_131 110.9 . . ?
C3_131 C4_131 H4B_131 110.9 . . ?
H4A_131 C4_131 H4B_131 108.9 . . ?
O1_131 C5_131 C4_131 106.6(6) . . ?
O1_131 C5_131 H5A_131 110.4 . . ?
C4_131 C5_131 H5A_131 110.4 . . ?
O1_131 C5_131 H5B_131 110.4 . . ?
C4_131 C5_131 H5B_131 110.4 . . ?
H5A_131 C5_131 H5B_131 108.6 . . ?
C2_14 O1_14 C5_14 110.7(9) . . ?
C2_14 O1_14 Li2_4 130.7(11) . . ?
C5_14 O1_14 Li2_4 116.4(14) . . ?
O1_14 C2_14 C3_14 104.8(10) . . ?
O1_14 C2_14 H2A_14 110.8 . . ?
C3_14 C2_14 H2A_14 110.8 . . ?
O1_14 C2_14 H2B_14 110.8 . . ?
C3_14 C2_14 H2B_14 110.8 . . ?
H2A_14 C2_14 H2B_14 108.9 . . ?
C2_14 C3_14 C4_14 104.8(9) . . ?
C2_14 C3_14 H3A_14 110.8 . . ?
C4_14 C3_14 H3A_14 110.8 . . ?
C2_14 C3_14 H3B_14 110.8 . . ?
C4_14 C3_14 H3B_14 110.8 . . ?
H3A_14 C3_14 H3B_14 108.9 . . ?
C5_14 C4_14 C3_14 105.5(9) . . ?
C5_14 C4_14 H4A_14 110.6 . . ?
C3_14 C4_14 H4A_14 110.6 . . ?
C5_14 C4_14 H4B_14 110.6 . . ?
C3_14 C4_14 H4B_14 110.6 . . ?
H4A_14 C4_14 H4B_14 108.8 . . ?
O1_14 C5_14 C4_14 106.6(9) . . ?
O1_14 C5_14 H5A_14 110.4 . . ?
C4_14 C5_14 H5A_14 110.4 . . ?
O1_14 C5_14 H5B_14 110.4 . . ?
C4_14 C5_14 H5B_14 110.4 . . ?
H5A_14 C5_14 H5B_14 108.6 . . ?
C2_141 O1_141 C5_141 108.8(12) . . ?
C2_141 O1_141 Li2_4 116.7(18) . . ?
C5_141 O1_141 Li2_4 132.0(16) . . ?
O1_141 C2_141 C3_141 110.1(12) . . ?
O1_141 C2_141 H2A_141 109.6 . . ?
C3_141 C2_141 H2A_141 109.6 . . ?
O1_141 C2_141 H2B_141 109.6 . . ?
C3_141 C2_141 H2B_141 109.6 . . ?
H2A_141 C2_141 H2B_141 108.1 . . ?
C2_141 C3_141 C4_141 105.1(11) . . ?
C2_141 C3_141 H3A_141 110.7 . . ?
C4_141 C3_141 H3A_141 110.7 . . ?
C2_141 C3_141 H3B_141 110.7 . . ?
C4_141 C3_141 H3B_141 110.7 . . ?
H3A_141 C3_141 H3B_141 108.8 . . ?
C5_141 C4_141 C3_141 107.4(11) . . ?
C5_141 C4_141 H4A_141 110.2 . . ?
C3_141 C4_141 H4A_141 110.2 . . ?
C5_141 C4_141 H4B_141 110.2 . . ?
C3_141 C4_141 H4B_141 110.2 . . ?
H4A_141 C4_141 H4B_141 108.5 . . ?
O1_141 C5_141 C4_141 108.0(12) . . ?
O1_141 C5_141 H5A_141 110.1 . . ?
C4_141 C5_141 H5A_141 110.1 . . ?
O1_141 C5_141 H5B_141 110.1 . . ?
C4_141 C5_141 H5B_141 110.1 . . ?
H5A_141 C5_141 H5B_141 108.4 . . ?
C2_15 O1_15 C5_15 109.6(16) . . ?
C2_15 O1_15 Li2_4 125(3) . . ?
C5_15 O1_15 Li2_4 122(3) . . ?
O1_15 C2_15 C3_15 106.4(12) . . ?
O1_15 C2_15 H2A_15 110.4 . . ?
C3_15 C2_15 H2A_15 110.4 . . ?
O1_15 C2_15 H2B_15 110.4 . . ?
C3_15 C2_15 H2B_15 110.4 . . ?
H2A_15 C2_15 H2B_15 108.6 . . ?
C2_15 C3_15 C4_15 103.8(14) . . ?
C2_15 C3_15 H3A_15 111.0 . . ?
C4_15 C3_15 H3A_15 111.0 . . ?
C2_15 C3_15 H3B_15 111.0 . . ?
C4_15 C3_15 H3B_15 111.0 . . ?
H3A_15 C3_15 H3B_15 109.0 . . ?
C5_15 C4_15 C3_15 102.6(14) . . ?
C5_15 C4_15 H4A_15 111.3 . . ?
C3_15 C4_15 H4A_15 111.3 . . ?
C5_15 C4_15 H4B_15 111.3 . . ?
C3_15 C4_15 H4B_15 111.3 . . ?
H4A_15 C4_15 H4B_15 109.2 . . ?
O1_15 C5_15 C4_15 103.7(15) . . ?
O1_15 C5_15 H5A_15 111.0 . . ?
C4_15 C5_15 H5A_15 111.0 . . ?
O1_15 C5_15 H5B_15 111.0 . . ?
C4_15 C5_15 H5B_15 111.0 . . ?
H5A_15 C5_15 H5B_15 109.0 . . ?
C5_151 O1_151 C2_151 109.2(10) . . ?
C5_151 O1_151 Li2_4 119.3(18) . . ?
C2_151 O1_151 Li2_4 130(2) . . ?
O1_151 C2_151 C3_151 105.7(10) . . ?
O1_151 C2_151 H2A_151 110.6 . . ?
C3_151 C2_151 H2A_151 110.6 . . ?
O1_151 C2_151 H2B_151 110.6 . . ?
C3_151 C2_151 H2B_151 110.6 . . ?
H2A_151 C2_151 H2B_151 108.7 . . ?
C2_151 C3_151 C4_151 101.8(12) . . ?
C2_151 C3_151 H3A_151 111.4 . . ?
C4_151 C3_151 H3A_151 111.4 . . ?
C2_151 C3_151 H3B_151 111.4 . . ?
C4_151 C3_151 H3B_151 111.4 . . ?
H3A_151 C3_151 H3B_151 109.3 . . ?
C5_151 C4_151 C3_151 102.8(11) . . ?
C5_151 C4_151 H4A_151 111.2 . . ?
C3_151 C4_151 H4A_151 111.2 . . ?
C5_151 C4_151 H4B_151 111.2 . . ?
C3_151 C4_151 H4B_151 111.2 . . ?
H4A_151 C4_151 H4B_151 109.1 . . ?
O1_151 C5_151 C4_151 106.1(12) . . ?
O1_151 C5_151 H5A_151 110.5 . . ?
C4_151 C5_151 H5A_151 110.5 . . ?
O1_151 C5_151 H5B_151 110.5 . . ?
C4_151 C5_151 H5B_151 110.5 . . ?
H5A_151 C5_151 H5B_151 108.7 . . ?
C2_16 O1_16 C5_16 109.7(11) . . ?
C2_16 O1_16 Li2_4 126.5(13) . . ?
C5_16 O1_16 Li2_4 119.8(12) . . ?
O1_16 C2_16 C3_16 104.4(11) . . ?
O1_16 C2_16 H2A_16 110.9 . . ?
C3_16 C2_16 H2A_16 110.9 . . ?
O1_16 C2_16 H2B_16 110.9 . . ?
C3_16 C2_16 H2B_16 110.9 . . ?
H2A_16 C2_16 H2B_16 108.9 . . ?
C4_16 C3_16 C2_16 102.1(12) . . ?
C4_16 C3_16 H3A_16 111.4 . . ?
C2_16 C3_16 H3A_16 111.4 . . ?
C4_16 C3_16 H3B_16 111.4 . . ?
C2_16 C3_16 H3B_16 111.4 . . ?
H3A_16 C3_16 H3B_16 109.2 . . ?
C5_16 C4_16 C3_16 103.5(12) . . ?
C5_16 C4_16 H4A_16 111.1 . . ?
C3_16 C4_16 H4A_16 111.1 . . ?
C5_16 C4_16 H4B_16 111.1 . . ?
C3_16 C4_16 H4B_16 111.1 . . ?
H4A_16 C4_16 H4B_16 109.0 . . ?
O1_16 C5_16 C4_16 106.4(11) . . ?
O1_16 C5_16 H5A_16 110.4 . . ?
C4_16 C5_16 H5A_16 110.4 . . ?
O1_16 C5_16 H5B_16 110.4 . . ?
C4_16 C5_16 H5B_16 110.4 . . ?
H5A_16 C5_16 H5B_16 108.6 . . ?
C5_161 O1_161 C2_161 110.2(9) . . ?
C5_161 O1_161 Li2_4 125.1(9) . . ?
C2_161 O1_161 Li2_4 112.6(8) . . ?
O1_161 C2_161 C3_161 104.4(9) . . ?
O1_161 C2_161 H2A_161 110.9 . . ?
C3_161 C2_161 H2A_161 110.9 . . ?
O1_161 C2_161 H2B_161 110.9 . . ?
C3_161 C2_161 H2B_161 110.9 . . ?
H2A_161 C2_161 H2B_161 108.9 . . ?
C4_161 C3_161 C2_161 100.8(9) . . ?
C4_161 C3_161 H3A_161 111.6 . . ?
C2_161 C3_161 H3A_161 111.6 . . ?
C4_161 C3_161 H3B_161 111.6 . . ?
C2_161 C3_161 H3B_161 111.6 . . ?
H3A_161 C3_161 H3B_161 109.4 . . ?
C3_161 C4_161 C5_161 105.1(10) . . ?
C3_161 C4_161 H4A_161 110.7 . . ?
C5_161 C4_161 H4A_161 110.7 . . ?
C3_161 C4_161 H4B_161 110.7 . . ?
C5_161 C4_161 H4B_161 110.7 . . ?
H4A_161 C4_161 H4B_161 108.8 . . ?
O1_161 C5_161 C4_161 104.4(9) . . ?
O1_161 C5_161 H5A_161 110.9 . . ?
C4_161 C5_161 H5A_161 110.9 . . ?
O1_161 C5_161 H5B_161 110.9 . . ?
C4_161 C5_161 H5B_161 110.9 . . ?
H5A_161 C5_161 H5B_161 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12_1 B2_1 C1_1 C6_1 1.1(8) . . . . ?
C18_1 B2_1 C1_1 C6_1 179.9(5) . . . . ?
Mo1_2 B2_1 C1_1 C6_1 56.3(5) . . . . ?
Mo2_2 B2_1 C1_1 C6_1 -54.7(5) . . . . ?
C12_1 B2_1 C1_1 C2_1 -179.4(5) . . . . ?
C18_1 B2_1 C1_1 C2_1 -0.6(8) . . . . ?
Mo1_2 B2_1 C1_1 C2_1 -124.2(5) . . . . ?
Mo2_2 B2_1 C1_1 C2_1 124.8(5) . . . . ?
C12_1 B2_1 C1_1 Mo1_2 -55.2(4) . . . . ?
C18_1 B2_1 C1_1 Mo1_2 123.6(5) . . . . ?
Mo2_2 B2_1 C1_1 Mo1_2 -111.02(16) . . . . ?
C12_1 B2_1 C1_1 Mo2_2 55.8(4) . . . . ?
C18_1 B2_1 C1_1 Mo2_2 -125.4(5) . . . . ?
Mo1_2 B2_1 C1_1 Mo2_2 111.02(16) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.9(9) . . . . ?
B2_1 C1_1 C2_1 C3_1 179.6(6) . . . . ?
Mo1_2 C1_1 C2_1 C3_1 89.2(7) . . . . ?
Mo2_2 C1_1 C2_1 C3_1 -90.5(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.4(9) . . . . ?
C1_1 C2_1 C3_1 C13_1 179.3(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.2(9) . . . . ?
C13_1 C3_1 C4_1 C5_1 -179.1(6) . . . . ?
C2_1 C3_1 C4_1 C14_1 -179.2(6) . . . . ?
C13_1 C3_1 C4_1 C14_1 1.9(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.6(9) . . . . ?
C14_1 C4_1 C5_1 C6_1 179.6(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.2(9) . . . . ?
C4_1 C5_1 C6_1 B1_1 179.1(6) . . . . ?
C4_1 C5_1 C6_1 Mo1_2 -89.0(7) . . . . ?
C4_1 C5_1 C6_1 Mo2_2 89.1(7) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.2(8) . . . . ?
B2_1 C1_1 C6_1 C5_1 -179.3(5) . . . . ?
Mo1_2 C1_1 C6_1 C5_1 -123.9(5) . . . . ?
Mo2_2 C1_1 C6_1 C5_1 126.9(5) . . . . ?
C2_1 C1_1 C6_1 B1_1 -179.0(5) . . . . ?
B2_1 C1_1 C6_1 B1_1 0.5(8) . . . . ?
Mo1_2 C1_1 C6_1 B1_1 55.9(5) . . . . ?
Mo2_2 C1_1 C6_1 B1_1 -53.4(5) . . . . ?
C2_1 C1_1 C6_1 Mo1_2 125.1(5) . . . . ?
B2_1 C1_1 C6_1 Mo1_2 -55.4(5) . . . . ?
Mo2_2 C1_1 C6_1 Mo1_2 -109.28(15) . . . . ?
C2_1 C1_1 C6_1 Mo2_2 -125.6(5) . . . . ?
B2_1 C1_1 C6_1 Mo2_2 53.9(5) . . . . ?
Mo1_2 C1_1 C6_1 Mo2_2 109.28(15) . . . . ?
C7_1 B1_1 C6_1 C5_1 178.2(5) . . . . ?
C17_1 B1_1 C6_1 C5_1 -1.1(9) . . . . ?
Mo2_2 B1_1 C6_1 C5_1 -126.0(5) . . . . ?
Mo1_2 B1_1 C6_1 C5_1 124.4(5) . . . . ?
C7_1 B1_1 C6_1 C1_1 -1.6(8) . . . . ?
C17_1 B1_1 C6_1 C1_1 179.2(5) . . . . ?
Mo2_2 B1_1 C6_1 C1_1 54.3(5) . . . . ?
Mo1_2 B1_1 C6_1 C1_1 -55.3(5) . . . . ?
C7_1 B1_1 C6_1 Mo1_2 53.8(4) . . . . ?
C17_1 B1_1 C6_1 Mo1_2 -125.5(5) . . . . ?
Mo2_2 B1_1 C6_1 Mo1_2 109.65(17) . . . . ?
C7_1 B1_1 C6_1 Mo2_2 -55.9(4) . . . . ?
C17_1 B1_1 C6_1 Mo2_2 124.9(6) . . . . ?
Mo1_2 B1_1 C6_1 Mo2_2 -109.65(17) . . . . ?
C6_1 B1_1 C7_1 C8_1 -177.3(5) . . . . ?
C17_1 B1_1 C7_1 C8_1 1.8(9) . . . . ?
Mo2_2 B1_1 C7_1 C8_1 125.0(5) . . . . ?
Mo1_2 B1_1 C7_1 C8_1 -122.6(5) . . . . ?
C6_1 B1_1 C7_1 C12_1 1.1(8) . . . . ?
C17_1 B1_1 C7_1 C12_1 -179.7(5) . . . . ?
Mo2_2 B1_1 C7_1 C12_1 -56.6(5) . . . . ?
Mo1_2 B1_1 C7_1 C12_1 55.8(5) . . . . ?
C6_1 B1_1 C7_1 Mo2_2 57.7(4) . . . . ?
C17_1 B1_1 C7_1 Mo2_2 -123.1(6) . . . . ?
Mo1_2 B1_1 C7_1 Mo2_2 112.42(16) . . . . ?
C6_1 B1_1 C7_1 Mo1_2 -54.7(4) . . . . ?
C17_1 B1_1 C7_1 Mo1_2 124.5(6) . . . . ?
Mo2_2 B1_1 C7_1 Mo1_2 -112.42(16) . . . . ?
C12_1 C7_1 C8_1 C9_1 -1.6(8) . . . . ?
B1_1 C7_1 C8_1 C9_1 176.9(6) . . . . ?
Mo2_2 C7_1 C8_1 C9_1 -89.3(7) . . . . ?
Mo1_2 C7_1 C8_1 C9_1 83.2(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 1.3(9) . . . . ?
C7_1 C8_1 C9_1 C15_1 -177.5(6) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.1(9) . . . . ?
C15_1 C9_1 C10_1 C11_1 178.9(6) . . . . ?
C8_1 C9_1 C10_1 C16_1 -179.0(6) . . . . ?
C15_1 C9_1 C10_1 C16_1 -0.2(9) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.0(9) . . . . ?
C16_1 C10_1 C11_1 C12_1 178.1(6) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.6(8) . . . . ?
C10_1 C11_1 C12_1 B2_1 -177.7(6) . . . . ?
C10_1 C11_1 C12_1 Mo1_2 -87.3(6) . . . . ?
C10_1 C11_1 C12_1 Mo2_2 88.8(7) . . . . ?
C8_1 C7_1 C12_1 C11_1 0.6(7) . . . . ?
B1_1 C7_1 C12_1 C11_1 -177.9(5) . . . . ?
Mo2_2 C7_1 C12_1 C11_1 125.0(5) . . . . ?
Mo1_2 C7_1 C12_1 C11_1 -120.4(5) . . . . ?
C8_1 C7_1 C12_1 B2_1 179.0(5) . . . . ?
B1_1 C7_1 C12_1 B2_1 0.4(8) . . . . ?
Mo2_2 C7_1 C12_1 B2_1 -56.7(5) . . . . ?
Mo1_2 C7_1 C12_1 B2_1 57.9(5) . . . . ?
C8_1 C7_1 C12_1 Mo1_2 121.0(4) . . . . ?
B1_1 C7_1 C12_1 Mo1_2 -57.5(5) . . . . ?
Mo2_2 C7_1 C12_1 Mo1_2 -114.66(16) . . . . ?
C8_1 C7_1 C12_1 Mo2_2 -124.3(4) . . . . ?
B1_1 C7_1 C12_1 Mo2_2 57.1(5) . . . . ?
Mo1_2 C7_1 C12_1 Mo2_2 114.66(16) . . . . ?
C1_1 B2_1 C12_1 C11_1 176.7(5) . . . . ?
C18_1 B2_1 C12_1 C11_1 -2.0(8) . . . . ?
Mo1_2 B2_1 C12_1 C11_1 120.4(5) . . . . ?
Mo2_2 B2_1 C12_1 C11_1 -125.9(5) . . . . ?
C1_1 B2_1 C12_1 C7_1 -1.6(8) . . . . ?
C18_1 B2_1 C12_1 C7_1 179.7(5) . . . . ?
Mo1_2 B2_1 C12_1 C7_1 -57.9(5) . . . . ?
Mo2_2 B2_1 C12_1 C7_1 55.9(4) . . . . ?
C1_1 B2_1 C12_1 Mo1_2 56.3(4) . . . . ?
C18_1 B2_1 C12_1 Mo1_2 -122.5(5) . . . . ?
Mo2_2 B2_1 C12_1 Mo1_2 113.72(17) . . . . ?
C1_1 B2_1 C12_1 Mo2_2 -57.4(4) . . . . ?
C18_1 B2_1 C12_1 Mo2_2 123.8(5) . . . . ?
Mo1_2 B2_1 C12_1 Mo2_2 -113.72(17) . . . . ?
O1_101 Li2_2 O9_2 C3_2 163.9(17) . . . . ?
O1_9 Li2_2 O9_2 C3_2 -76.4(16) . . . . ?
O1_10 Li2_2 O9_2 C3_2 157.1(8) . . . . ?
O1_91 Li2_2 O9_2 C3_2 -81.0(13) . . . . ?
O1_81 Li2_2 O9_2 C3_2 34.3(13) . . . . ?
O1_8 Li2_2 O9_2 C3_2 36.9(13) . . . . ?
C5_81 Li2_2 O9_2 C3_2 5.6(11) . . . . ?
O1_51 Li1_2 O12_2 C6_2 -94.5(17) . . . . ?
O1_71 Li1_2 O12_2 C6_2 137.2(14) . . . . ?
O1_7 Li1_2 O12_2 C6_2 140.1(12) . . . . ?
O1_61 Li1_2 O12_2 C6_2 19.1(18) . . . . ?
O1_6 Li1_2 O12_2 C6_2 34.1(17) . . . . ?
O1_5 Li1_2 O12_2 C6_2 -103.2(14) . . . . ?
C5_51 Li1_2 O12_2 C6_2 -99.0(18) . . . . ?
C12_3 B2_3 C1_3 C2_3 179.8(5) . . . . ?
C18_3 B2_3 C1_3 C2_3 0.1(9) . . . . ?
Mo2_4 B2_3 C1_3 C2_3 -122.9(5) . . . . ?
Mo1_4 B2_3 C1_3 C2_3 123.6(5) . . . . ?
C12_3 B2_3 C1_3 C6_3 -0.5(8) . . . . ?
C18_3 B2_3 C1_3 C6_3 179.8(5) . . . . ?
Mo2_4 B2_3 C1_3 C6_3 56.8(5) . . . . ?
Mo1_4 B2_3 C1_3 C6_3 -56.7(5) . . . . ?
C12_3 B2_3 C1_3 Mo2_4 -57.2(4) . . . . ?
C18_3 B2_3 C1_3 Mo2_4 123.0(6) . . . . ?
Mo1_4 B2_3 C1_3 Mo2_4 -113.45(17) . . . . ?
C12_3 B2_3 C1_3 Mo1_4 56.2(4) . . . . ?
C18_3 B2_3 C1_3 Mo1_4 -123.5(6) . . . . ?
Mo2_4 B2_3 C1_3 Mo1_4 113.45(17) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.5(9) . . . . ?
B2_3 C1_3 C2_3 C3_3 178.3(6) . . . . ?
Mo2_4 C1_3 C2_3 C3_3 84.7(7) . . . . ?
Mo1_4 C1_3 C2_3 C3_3 -88.1(7) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.6(9) . . . . ?
C1_3 C2_3 C3_3 C13_3 -177.1(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.8(9) . . . . ?
C13_3 C3_3 C4_3 C5_3 178.0(6) . . . . ?
C2_3 C3_3 C4_3 C14_3 179.8(6) . . . . ?
C13_3 C3_3 C4_3 C14_3 -1.4(8) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.2(9) . . . . ?
C14_3 C4_3 C5_3 C6_3 179.2(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.3(9) . . . . ?
C4_3 C5_3 C6_3 B1_3 -179.2(6) . . . . ?
C4_3 C5_3 C6_3 Mo2_4 -86.3(7) . . . . ?
C4_3 C5_3 C6_3 Mo1_4 87.6(7) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.4(8) . . . . ?
B2_3 C1_3 C6_3 C5_3 -179.3(5) . . . . ?
Mo2_4 C1_3 C6_3 C5_3 -121.4(5) . . . . ?
Mo1_4 C1_3 C6_3 C5_3 123.0(5) . . . . ?
C2_3 C1_3 C6_3 B1_3 180.0(5) . . . . ?
B2_3 C1_3 C6_3 B1_3 0.2(9) . . . . ?
Mo2_4 C1_3 C6_3 B1_3 58.1(5) . . . . ?
Mo1_4 C1_3 C6_3 B1_3 -57.4(5) . . . . ?
C2_3 C1_3 C6_3 Mo2_4 121.8(5) . . . . ?
B2_3 C1_3 C6_3 Mo2_4 -57.9(5) . . . . ?
Mo1_4 C1_3 C6_3 Mo2_4 -115.58(16) . . . . ?
C2_3 C1_3 C6_3 Mo1_4 -122.6(5) . . . . ?
B2_3 C1_3 C6_3 Mo1_4 57.7(5) . . . . ?
Mo2_4 C1_3 C6_3 Mo1_4 115.58(16) . . . . ?
C7_3 B1_3 C6_3 C5_3 179.8(5) . . . . ?
C17_3 B1_3 C6_3 C5_3 -0.7(9) . . . . ?
Mo1_4 B1_3 C6_3 C5_3 -124.1(5) . . . . ?
Mo2_4 B1_3 C6_3 C5_3 122.6(5) . . . . ?
C7_3 B1_3 C6_3 C1_3 0.3(8) . . . . ?
C17_3 B1_3 C6_3 C1_3 179.8(6) . . . . ?
Mo1_4 B1_3 C6_3 C1_3 56.4(5) . . . . ?
Mo2_4 B1_3 C6_3 C1_3 -56.9(5) . . . . ?
C7_3 B1_3 C6_3 Mo2_4 57.2(4) . . . . ?
C17_3 B1_3 C6_3 Mo2_4 -123.3(6) . . . . ?
Mo1_4 B1_3 C6_3 Mo2_4 113.31(17) . . . . ?
C7_3 B1_3 C6_3 Mo1_4 -56.1(4) . . . . ?
C17_3 B1_3 C6_3 Mo1_4 123.4(6) . . . . ?
Mo2_4 B1_3 C6_3 Mo1_4 -113.31(17) . . . . ?
C6_3 B1_3 C7_3 C8_3 178.1(5) . . . . ?
C17_3 B1_3 C7_3 C8_3 -1.4(8) . . . . ?
Mo1_4 B1_3 C7_3 C8_3 123.4(5) . . . . ?
Mo2_4 B1_3 C7_3 C8_3 -126.9(5) . . . . ?
C6_3 B1_3 C7_3 C12_3 -0.7(8) . . . . ?
C17_3 B1_3 C7_3 C12_3 179.8(5) . . . . ?
Mo1_4 B1_3 C7_3 C12_3 -55.5(5) . . . . ?
Mo2_4 B1_3 C7_3 C12_3 54.3(5) . . . . ?
C6_3 B1_3 C7_3 Mo1_4 54.8(4) . . . . ?
C17_3 B1_3 C7_3 Mo1_4 -124.7(6) . . . . ?
Mo2_4 B1_3 C7_3 Mo1_4 109.73(16) . . . . ?
C6_3 B1_3 C7_3 Mo2_4 -55.0(4) . . . . ?
C17_3 B1_3 C7_3 Mo2_4 125.5(6) . . . . ?
Mo1_4 B1_3 C7_3 Mo2_4 -109.73(16) . . . . ?
C12_3 C7_3 C8_3 C9_3 0.6(9) . . . . ?
B1_3 C7_3 C8_3 C9_3 -178.3(6) . . . . ?
Mo1_4 C7_3 C8_3 C9_3 -88.3(7) . . . . ?
Mo2_4 C7_3 C8_3 C9_3 90.8(7) . . . . ?
C7_3 C8_3 C9_3 C10_3 -2.0(9) . . . . ?
C7_3 C8_3 C9_3 C15_3 179.3(6) . . . . ?
C8_3 C9_3 C10_3 C11_3 2.3(9) . . . . ?
C15_3 C9_3 C10_3 C11_3 -179.0(6) . . . . ?
C8_3 C9_3 C10_3 C16_3 -177.8(6) . . . . ?
C15_3 C9_3 C10_3 C16_3 1.0(9) . . . . ?
C9_3 C10_3 C11_3 C12_3 -1.2(10) . . . . ?
C16_3 C10_3 C11_3 C12_3 178.9(6) . . . . ?
C10_3 C11_3 C12_3 C7_3 -0.2(9) . . . . ?
C10_3 C11_3 C12_3 B2_3 178.7(6) . . . . ?
C10_3 C11_3 C12_3 Mo1_4 88.4(7) . . . . ?
C10_3 C11_3 C12_3 Mo2_4 -90.8(7) . . . . ?
C8_3 C7_3 C12_3 C11_3 0.6(8) . . . . ?
B1_3 C7_3 C12_3 C11_3 179.4(5) . . . . ?
Mo1_4 C7_3 C12_3 C11_3 124.4(5) . . . . ?
Mo2_4 C7_3 C12_3 C11_3 -126.9(5) . . . . ?
C8_3 C7_3 C12_3 B2_3 -178.4(5) . . . . ?
B1_3 C7_3 C12_3 B2_3 0.5(8) . . . . ?
Mo1_4 C7_3 C12_3 B2_3 -54.6(5) . . . . ?
Mo2_4 C7_3 C12_3 B2_3 54.1(5) . . . . ?
C8_3 C7_3 C12_3 Mo1_4 -123.8(5) . . . . ?
B1_3 C7_3 C12_3 Mo1_4 55.0(5) . . . . ?
Mo2_4 C7_3 C12_3 Mo1_4 108.66(15) . . . . ?
C8_3 C7_3 C12_3 Mo2_4 127.5(5) . . . . ?
B1_3 C7_3 C12_3 Mo2_4 -53.6(5) . . . . ?
Mo1_4 C7_3 C12_3 Mo2_4 -108.66(15) . . . . ?
C1_3 B2_3 C12_3 C11_3 -178.8(5) . . . . ?
C18_3 B2_3 C12_3 C11_3 0.9(9) . . . . ?
Mo2_4 B2_3 C12_3 C11_3 126.0(5) . . . . ?
Mo1_4 B2_3 C12_3 C11_3 -124.0(5) . . . . ?
C1_3 B2_3 C12_3 C7_3 0.1(8) . . . . ?
C18_3 B2_3 C12_3 C7_3 179.9(5) . . . . ?
Mo2_4 B2_3 C12_3 C7_3 -55.1(5) . . . . ?
Mo1_4 B2_3 C12_3 C7_3 54.9(5) . . . . ?
C1_3 B2_3 C12_3 Mo1_4 -54.8(4) . . . . ?
C18_3 B2_3 C12_3 Mo1_4 124.9(5) . . . . ?
Mo2_4 B2_3 C12_3 Mo1_4 -110.00(17) . . . . ?
C1_3 B2_3 C12_3 Mo2_4 55.2(4) . . . . ?
C18_3 B2_3 C12_3 Mo2_4 -125.1(6) . . . . ?
Mo1_4 B2_3 C12_3 Mo2_4 110.00(17) . . . . ?
C5_5 O1_5 C2_5 C3_5 -6.8(11) . . . . ?
Li1_2 O1_5 C2_5 C3_5 157.4(9) . . . . ?
O1_5 C2_5 C3_5 C4_5 26.9(11) . . . . ?
C2_5 C3_5 C4_5 C5_5 -35.7(11) . . . . ?
C2_5 O1_5 C5_5 C4_5 -16.3(11) . . . . ?
Li1_2 O1_5 C5_5 C4_5 -178.9(10) . . . . ?
C3_5 C4_5 C5_5 O1_5 32.5(11) . . . . ?
O1_71 Li1_2 O1_51 C2_51 142(2) . . . . ?
O12_2 Li1_2 O1_51 C2_51 17(3) . . . . ?
O1_61 Li1_2 O1_51 C2_51 -102(2) . . . . ?
C5_51 Li1_2 O1_51 C2_51 -170(4) . . . . ?
O1_71 Li1_2 O1_51 C5_51 -48(3) . . . . ?
O12_2 Li1_2 O1_51 C5_51 -172(2) . . . . ?
O1_61 Li1_2 O1_51 C5_51 68(2) . . . . ?
C5_51 O1_51 C2_51 C3_51 3(3) . . . . ?
Li1_2 O1_51 C2_51 C3_51 175(2) . . . . ?
O1_51 C2_51 C3_51 C4_51 18(3) . . . . ?
C2_51 C3_51 C4_51 C5_51 -32(3) . . . . ?
C2_51 O1_51 C5_51 C4_51 -24(3) . . . . ?
Li1_2 O1_51 C5_51 C4_51 164(2) . . . . ?
C2_51 O1_51 C5_51 Li1_2 172(3) . . . . ?
C3_51 C4_51 C5_51 O1_51 34(3) . . . . ?
C3_51 C4_51 C5_51 Li1_2 45(4) . . . . ?
C5_6 O1_6 C2_6 C3_6 -21(3) . . . . ?
Li1_2 O1_6 C2_6 C3_6 137.1(16) . . . . ?
O1_6 C2_6 C3_6 C4_6 35(2) . . . . ?
C2_6 C3_6 C4_6 C5_6 -35(3) . . . . ?
C2_6 O1_6 C5_6 C4_6 -2(3) . . . . ?
Li1_2 O1_6 C5_6 C4_6 -155.2(18) . . . . ?
C3_6 C4_6 C5_6 O1_6 24(3) . . . . ?
C5_61 O1_61 C2_61 C3_61 -33.0(12) . . . . ?
Li1_2 O1_61 C2_61 C3_61 103.0(10) . . . . ?
O1_61 C2_61 C3_61 C4_61 12.1(13) . . . . ?
C2_61 C3_61 C4_61 C5_61 12.2(14) . . . . ?
C2_61 O1_61 C5_61 C4_61 40.9(12) . . . . ?
Li1_2 O1_61 C5_61 C4_61 -96.2(10) . . . . ?
C3_61 C4_61 C5_61 O1_61 -32.4(13) . . . . ?
C5_7 O1_7 C2_7 C3_7 35.9(16) . . . . ?
Li1_2 O1_7 C2_7 C3_7 -138.8(15) . . . . ?
O1_7 C2_7 C3_7 C4_7 -28.7(15) . . . . ?
C2_7 C3_7 C4_7 C5_7 11.4(15) . . . . ?
C2_7 O1_7 C5_7 C4_7 -29.1(18) . . . . ?
Li1_2 O1_7 C5_7 C4_7 146.3(12) . . . . ?
C3_7 C4_7 C5_7 O1_7 9.9(17) . . . . ?
O1_51 Li1_2 O1_71 C2_71 -52(3) . . . . ?
O12_2 Li1_2 O1_71 C2_71 71(3) . . . . ?
O1_61 Li1_2 O1_71 C2_71 -167(2) . . . . ?
C5_51 Li1_2 O1_71 C2_71 -71(3) . . . . ?
O1_51 Li1_2 O1_71 C5_71 164(3) . . . . ?
O12_2 Li1_2 O1_71 C5_71 -73(3) . . . . ?
O1_61 Li1_2 O1_71 C5_71 49(3) . . . . ?
C5_51 Li1_2 O1_71 C5_71 145(3) . . . . ?
C5_71 O1_71 C2_71 C3_71 14(4) . . . . ?
Li1_2 O1_71 C2_71 C3_71 -133(2) . . . . ?
O1_71 C2_71 C3_71 C4_71 -30(3) . . . . ?
C2_71 C3_71 C4_71 C5_71 35(3) . . . . ?
C2_71 O1_71 C5_71 C4_71 8(4) . . . . ?
Li1_2 O1_71 C5_71 C4_71 153(2) . . . . ?
C3_71 C4_71 C5_71 O1_71 -27(3) . . . . ?
C5_8 O1_8 C2_8 C3_8 -31.6(18) . . . . ?
Li2_2 O1_8 C2_8 C3_8 -176.3(15) . . . . ?
O1_8 C2_8 C3_8 C4_8 27.9(17) . . . . ?
C2_8 C3_8 C4_8 C5_8 -13.7(18) . . . . ?
C2_8 O1_8 C5_8 C4_8 23(2) . . . . ?
Li2_2 O1_8 C5_8 C4_8 171.6(14) . . . . ?
C3_8 C4_8 C5_8 O1_8 -5.4(19) . . . . ?
C5_81 O1_81 C2_81 C3_81 -11(2) . . . . ?
Li2_2 O1_81 C2_81 C3_81 -140.4(18) . . . . ?
O1_81 C2_81 C3_81 C4_81 -14(2) . . . . ?
C2_81 C3_81 C4_81 C5_81 32(2) . . . . ?
C2_81 O1_81 C5_81 C4_81 31(2) . . . . ?
Li2_2 O1_81 C5_81 C4_81 167.7(16) . . . . ?
C2_81 O1_81 C5_81 Li2_2 -136(3) . . . . ?
C3_81 C4_81 C5_81 O1_81 -38(2) . . . . ?
C3_81 C4_81 C5_81 Li2_2 -25(3) . . . . ?
O9_2 Li2_2 O1_9 C5_9 -156(3) . . . . ?
O1_10 Li2_2 O1_9 C5_9 -31(4) . . . . ?
O1_8 Li2_2 O1_9 C5_9 92(3) . . . . ?
O9_2 Li2_2 O1_9 C2_9 35(3) . . . . ?
O1_10 Li2_2 O1_9 C2_9 160(3) . . . . ?
O1_8 Li2_2 O1_9 C2_9 -77(3) . . . . ?
C5_9 O1_9 C2_9 C3_9 24(3) . . . . ?
Li2_2 O1_9 C2_9 C3_9 -165(3) . . . . ?
O1_9 C2_9 C3_9 C4_9 -32(3) . . . . ?
C2_9 C3_9 C4_9 C5_9 28(2) . . . . ?
C2_9 O1_9 C5_9 C4_9 -6(4) . . . . ?
Li2_2 O1_9 C5_9 C4_9 -177(3) . . . . ?
C3_9 C4_9 C5_9 O1_9 -14(3) . . . . ?
C5_91 O1_91 C2_91 C3_91 8(2) . . . . ?
Li2_2 O1_91 C2_91 C3_91 164.3(18) . . . . ?
O1_91 C2_91 C3_91 C4_91 5.9(19) . . . . ?
C2_91 C3_91 C4_91 C5_91 -17.4(16) . . . . ?
C2_91 O1_91 C5_91 C4_91 -20(2) . . . . ?
Li2_2 O1_91 C5_91 C4_91 -178.5(13) . . . . ?
C3_91 C4_91 C5_91 O1_91 22.7(19) . . . . ?
C5_10 O1_10 C2_10 C3_10 -11.3(16) . . . . ?
Li2_2 O1_10 C2_10 C3_10 155.3(11) . . . . ?
O1_10 C2_10 C3_10 C4_10 28.2(15) . . . . ?
C2_10 C3_10 C4_10 C5_10 -34.4(12) . . . . ?
C2_10 O1_10 C5_10 C4_10 -10.7(13) . . . . ?
Li2_2 O1_10 C5_10 C4_10 -178.0(9) . . . . ?
C3_10 C4_10 C5_10 O1_10 28.5(11) . . . . ?
O9_2 Li2_2 O1_101 C2_101 41(6) . . . . ?
O1_91 Li2_2 O1_101 C2_101 -76(5) . . . . ?
O1_81 Li2_2 O1_101 C2_101 168(5) . . . . ?
C5_81 Li2_2 O1_101 C2_101 -172(4) . . . . ?
O9_2 Li2_2 O1_101 C5_101 -137(3) . . . . ?
O1_91 Li2_2 O1_101 C5_101 105(4) . . . . ?
O1_81 Li2_2 O1_101 C5_101 -11(4) . . . . ?
C5_81 Li2_2 O1_101 C5_101 9(5) . . . . ?
C5_101 O1_101 C2_101 C3_101 3(6) . . . . ?
Li2_2 O1_101 C2_101 C3_101 -176(4) . . . . ?
O1_101 C2_101 C3_101 C4_101 -22(5) . . . . ?
C2_101 C3_101 C4_101 C5_101 32(4) . . . . ?
C2_101 O1_101 C5_101 C4_101 18(5) . . . . ?
Li2_2 O1_101 C5_101 C4_101 -163(3) . . . . ?
C3_101 C4_101 C5_101 O1_101 -31(4) . . . . ?
O1_13 Li1_4 O1_11 C2_11 126(2) . . . . ?
O8_4 Li1_4 O1_11 C2_11 2(2) . . . . ?
O1_12 Li1_4 O1_11 C2_11 -124.3(18) . . . . ?
C5_13 Li1_4 O1_11 C2_11 92(2) . . . . ?
C2_13 Li1_4 O1_11 C2_11 142.3(19) . . . . ?
O1_13 Li1_4 O1_11 C5_11 -43(3) . . . . ?
O8_4 Li1_4 O1_11 C5_11 -167(2) . . . . ?
O1_12 Li1_4 O1_11 C5_11 67(3) . . . . ?
C5_13 Li1_4 O1_11 C5_11 -77(2) . . . . ?
C2_13 Li1_4 O1_11 C5_11 -27(2) . . . . ?
C5_11 O1_11 C2_11 C3_11 19(2) . . . . ?
Li1_4 O1_11 C2_11 C3_11 -152.4(15) . . . . ?
O1_11 C2_11 C3_11 C4_11 -26.0(19) . . . . ?
C2_11 C3_11 C4_11 C5_11 22.9(16) . . . . ?
C2_11 O1_11 C5_11 C4_11 -4(2) . . . . ?
Li1_4 O1_11 C5_11 C4_11 165.8(19) . . . . ?
C3_11 C4_11 C5_11 O1_11 -12.3(19) . . . . ?
O1_121 Li1_4 O1_111 C2_111 -152(3) . . . . ?
O8_4 Li1_4 O1_111 C2_111 -39(4) . . . . ?
O1_131 Li1_4 O1_111 C2_111 80(3) . . . . ?
O1_121 Li1_4 O1_111 C5_111 55(3) . . . . ?
O8_4 Li1_4 O1_111 C5_111 169(2) . . . . ?
O1_131 Li1_4 O1_111 C5_111 -73(3) . . . . ?
C5_111 O1_111 C2_111 C3_111 -6(4) . . . . ?
Li1_4 O1_111 C2_111 C3_111 -160(3) . . . . ?
O1_111 C2_111 C3_111 C4_111 28(3) . . . . ?
C2_111 C3_111 C4_111 C5_111 -38(2) . . . . ?
C2_111 O1_111 C5_111 C4_111 -18(3) . . . . ?
Li1_4 O1_111 C5_111 C4_111 139(2) . . . . ?
C3_111 C4_111 C5_111 O1_111 35(2) . . . . ?
C5_12 O1_12 C2_12 C3_12 10(2) . . . . ?
Li1_4 O1_12 C2_12 C3_12 168.4(12) . . . . ?
O1_12 C2_12 C3_12 C4_12 15(2) . . . . ?
C2_12 C3_12 C4_12 C5_12 -33(2) . . . . ?
C2_12 O1_12 C5_12 C4_12 -31(2) . . . . ?
Li1_4 O1_12 C5_12 C4_12 171.7(15) . . . . ?
C3_12 C4_12 C5_12 O1_12 40(2) . . . . ?
C5_121 O1_121 C2_121 C3_121 10(3) . . . . ?
Li1_4 O1_121 C2_121 C3_121 -161.1(18) . . . . ?
O1_121 C2_121 C3_121 C4_121 13(3) . . . . ?
C2_121 C3_121 C4_121 C5_121 -30(3) . . . . ?
C2_121 O1_121 C5_121 C4_121 -30(4) . . . . ?
Li1_4 O1_121 C5_121 C4_121 142(2) . . . . ?
C3_121 C4_121 C5_121 O1_121 36(4) . . . . ?
O1_11 Li1_4 O1_13 C2_13 36(3) . . . . ?
O8_4 Li1_4 O1_13 C2_13 157.2(19) . . . . ?
O1_12 Li1_4 O1_13 C2_13 -75(2) . . . . ?
C5_13 Li1_4 O1_13 C2_13 134(4) . . . . ?
O1_11 Li1_4 O1_13 C5_13 -98(2) . . . . ?
O8_4 Li1_4 O1_13 C5_13 23(3) . . . . ?
O1_12 Li1_4 O1_13 C5_13 151(2) . . . . ?
C2_13 Li1_4 O1_13 C5_13 -134(4) . . . . ?
C5_13 O1_13 C2_13 C3_13 -34(3) . . . . ?
Li1_4 O1_13 C2_13 C3_13 -173(2) . . . . ?
C5_13 O1_13 C2_13 Li1_4 138(3) . . . . ?
O1_13 C2_13 C3_13 C4_13 35(3) . . . . ?
Li1_4 C2_13 C3_13 C4_13 30(4) . . . . ?
C2_13 C3_13 C4_13 C5_13 -24(3) . . . . ?
C2_13 O1_13 C5_13 C4_13 19(4) . . . . ?
Li1_4 O1_13 C5_13 C4_13 159(3) . . . . ?
C2_13 O1_13 C5_13 Li1_4 -139(3) . . . . ?
C3_13 C4_13 C5_13 O1_13 4(4) . . . . ?
C3_13 C4_13 C5_13 Li1_4 20(5) . . . . ?
C5_131 O1_131 C2_131 C3_131 -27.3(11) . . . . ?
Li1_4 O1_131 C2_131 C3_131 -175.7(8) . . . . ?
O1_131 C2_131 C3_131 C4_131 35.8(10) . . . . ?
C2_131 C3_131 C4_131 C5_131 -31.1(11) . . . . ?
C2_131 O1_131 C5_131 C4_131 7.4(12) . . . . ?
Li1_4 O1_131 C5_131 C4_131 155.8(9) . . . . ?
C3_131 C4_131 C5_131 O1_131 15.4(12) . . . . ?
C5_14 O1_14 C2_14 C3_14 17(3) . . . . ?
Li2_4 O1_14 C2_14 C3_14 -145(2) . . . . ?
O1_14 C2_14 C3_14 C4_14 -27(2) . . . . ?
C2_14 C3_14 C4_14 C5_14 26.4(18) . . . . ?
C2_14 O1_14 C5_14 C4_14 -1(3) . . . . ?
Li2_4 O1_14 C5_14 C4_14 164.4(17) . . . . ?
C3_14 C4_14 C5_14 O1_14 -16(2) . . . . ?
C5_141 O1_141 C2_141 C3_141 4(5) . . . . ?
Li2_4 O1_141 C2_141 C3_141 -160(3) . . . . ?
O1_141 C2_141 C3_141 C4_141 -8(4) . . . . ?
C2_141 C3_141 C4_141 C5_141 8(3) . . . . ?
C2_141 O1_141 C5_141 C4_141 1(5) . . . . ?
Li2_4 O1_141 C5_141 C4_141 162(4) . . . . ?
C3_141 C4_141 C5_141 O1_141 -6(4) . . . . ?
C5_15 O1_15 C2_15 C3_15 7(8) . . . . ?
Li2_4 O1_15 C2_15 C3_15 168(6) . . . . ?
O1_15 C2_15 C3_15 C4_15 16(6) . . . . ?
C2_15 C3_15 C4_15 C5_15 -33(4) . . . . ?
C2_15 O1_15 C5_15 C4_15 -28(7) . . . . ?
Li2_4 O1_15 C5_15 C4_15 171(6) . . . . ?
C3_15 C4_15 C5_15 O1_15 37(4) . . . . ?
C5_151 O1_151 C2_151 C3_151 16(5) . . . . ?
Li2_4 O1_151 C2_151 C3_151 -180(4) . . . . ?
O1_151 C2_151 C3_151 C4_151 -33(4) . . . . ?
C2_151 C3_151 C4_151 C5_151 37(3) . . . . ?
C2_151 O1_151 C5_151 C4_151 8(5) . . . . ?
Li2_4 O1_151 C5_151 C4_151 -158(3) . . . . ?
C3_151 C4_151 C5_151 O1_151 -29(3) . . . . ?
O1_15 Li2_4 O1_16 C2_16 130(4) . . . . ?
O1_14 Li2_4 O1_16 C2_16 -115.8(17) . . . . ?
O10_4 Li2_4 O1_16 C2_16 -1.6(19) . . . . ?
O1_15 Li2_4 O1_16 C5_16 -75(3) . . . . ?
O1_14 Li2_4 O1_16 C5_16 39.4(18) . . . . ?
O10_4 Li2_4 O1_16 C5_16 153.6(14) . . . . ?
C5_16 O1_16 C2_16 C3_16 -20(2) . . . . ?
Li2_4 O1_16 C2_16 C3_16 137.7(16) . . . . ?
O1_16 C2_16 C3_16 C4_16 34(2) . . . . ?
C2_16 C3_16 C4_16 C5_16 -36(2) . . . . ?
C2_16 O1_16 C5_16 C4_16 -3(2) . . . . ?
Li2_4 O1_16 C5_16 C4_16 -162.4(14) . . . . ?
C3_16 C4_16 C5_16 O1_16 25(2) . . . . ?
C5_161 O1_161 C2_161 C3_161 -24.6(16) . . . . ?
Li2_4 O1_161 C2_161 C3_161 -169.3(10) . . . . ?
O1_161 C2_161 C3_161 C4_161 37.1(15) . . . . ?
C2_161 C3_161 C4_161 C5_161 -36.5(17) . . . . ?
C2_161 O1_161 C5_161 C4_161 1.4(17) . . . . ?
Li2_4 O1_161 C5_161 C4_161 140.6(12) . . . . ?
C3_161 C4_161 C5_161 O1_161 22.6(18) . . . . ?


_chemical_name_systematic        3-Mo2
_chemical_name_common            
{mu-eta6,eta6-[2,3,6,7,9,10-Me6-9,10-DBA]}{Mo(CO)3Li(thf)3}2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlGe061_AlGe_twin1_hklf4_a
_database_code_depnum_ccdc_archive 'CCDC 2538790'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_AlGe061_AlGe_twin1_hklf4_a 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: due to twinning
;
_vrf_PLAT911_AlGe061_AlGe_twin1_hklf4_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: reflections hidden by beamstop
;

_audit_creation_method           'CIF-fill 1.6l (K.Radacki, 2005-26)'
_audit_creation_date             2026-01-16
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C24 H22 B2 Cr2 O6'
_chemical_formula_sum            'C24 H22 B2 Cr2 O6'
_chemical_formula_weight         532.03
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'


_cell_length_a                   12.6159(2)
_cell_length_b                   13.9295(2)
_cell_length_c                   14.9564(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.150(2)
_cell_angle_gamma                90
_cell_volume                     2398.30(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20764
_cell_measurement_theta_min      4.4980
_cell_measurement_theta_max      75.3770

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.44.108a (Rigaku Oxford Diffraction, 2025) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0247
1 0 0 0.0536
-1 -1 0 0.0333
-1 0 0 0.0471
0 1 0 0.0658
-1 1 0 0.0753
0 -1 0 0.0584
1 1 -1 0.0413
0 1 -1 0.0698
-1 1 -1 0.0688
0 -1 1 0.0754
-1 -1 1 0.0334
0 0 1 0.0502
0 0 -1 0.0627
1 0 -1 0.0170
-1 0 1 0.0480
-1 -1 -1 0.0347
1 1 1 0.0281
0 -1 -1 0.0479
0 1 1 0.0421
-1 1 1 0.0660

_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.652
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     16.00  85.00   0.50    1.20    --   61.40-120.00-176.00  138
  2  ω    -86.00 -16.00   0.50    1.20    --  -62.85 120.00 -92.00  140
  3  ω    -96.00 -26.00   0.50    1.20    --  -72.99 120.00 -92.00  140
  4  ω     27.00  98.00   0.50    1.20    --   74.55-120.00-176.00  142
  5  ω    -98.00 -29.00   0.50    1.20    --  -75.50 120.00 -92.00  138
  6  ω     36.00  98.00   0.50    1.20    --   82.97-120.00-176.00  124
  7  ω     50.00  81.00   0.50    1.20    --   34.00  49.00  78.95   62
  8  ω     58.00  89.00   0.50    1.20    --   42.00  50.00-151.07   62
  9  ω   -100.00 -69.00   0.50    1.20    --  -54.00 -52.00-140.91   62
 10  ω   -104.00 -73.00   0.50    1.20    --  -58.00 -52.00  -0.69   62
 11  ω   -113.00 -81.00   0.50    1.20    --  -66.00 -51.00 -81.21   64
 12  ω   -115.00 -85.00   0.50    1.20    --  -70.00 -58.00 -11.65   60
 13  ω   -115.00 -84.00   0.50    1.20    --  -70.00 -57.00 -99.01   62
 14  ω   -115.00 -85.00   0.50    1.20    --  -70.00 -58.00 167.80   60
 15  ω   -118.00 -90.00   0.50    1.20    --  -74.00 -62.00 -79.47   56
 16  ω   -123.00 -88.00   0.50    1.20    --  -74.00 -41.00 101.11   70
 17  ω   -123.00 -88.00   0.50    1.20    --  -74.00 -42.00-160.06   70
 18  ω   -123.00 -88.00   0.50    1.20    --  -74.00 -39.00-143.26   70
 19  ω     34.00  80.00   0.50    1.20    --   74.45 -95.00 -30.00   92
 20  ω     27.00 100.00   0.50    1.20    --   74.45-125.00 -30.00  146
 21  ω     28.00 100.00   0.50    1.20    --   74.55-125.00  90.00  144
 22  ω     34.00  80.00   0.50    1.20    --   74.55 -95.00-150.00   92
 23  ω   -100.00 -29.00   0.50    1.20    --  -75.50 125.00-180.00  142
 24  ω   -100.00 -29.00   0.50    1.20    --  -75.50 125.00   0.00  142
 25  ω   -127.00 -92.00   0.50    1.20    --  -78.00 -40.00 136.85   70
 26  ω   -126.00 -95.00   0.50    1.20    --  -78.76 -49.00-166.95   62
 27  ω   -122.00 -92.00   0.50    1.20    --  -78.76 -63.00  84.99   60
 28  ω    -97.00 -32.00   0.50    1.20    --  -78.76 114.00  63.81  130
 29  ω   -127.00 -93.00   0.50    1.20    --  -78.76 -42.00-179.98   68
 30  ω   -125.00 -94.00   0.50    1.20    --  -78.76 -51.00  12.99   62
 31  ω   -122.00 -92.00   0.50    1.20    --  -78.76 -63.00-126.45   60
 32  ω   -125.00 -94.00   0.50    1.20    --  -78.76 -52.00 105.56   62
 33  ω   -121.00 -95.00   0.50    1.20    --  -78.76 -65.00 -26.26   52
 34  ω     56.00 131.00   0.50    1.20    --   82.97  15.00 120.00  150
 35  ω     36.00 101.00   0.50    1.20    --   82.97-125.00 -60.00  130
 36  ω     36.00 101.00   0.50    1.20    --   82.97-125.00-150.00  130
 37  ω     42.00  89.00   0.50    1.20    --   82.97 -95.00   0.00   94
 38  ω     36.00 101.00   0.50    1.20    --   82.97-125.00  90.00  130
 39  ω     42.00  89.00   0.50    1.20    --   82.97 -95.00-150.00   94
 40  ω     42.00  89.00   0.50    1.20    --   82.97 -95.00  90.00   94
 41  ω     36.00 101.00   0.50    1.20    --   82.97-125.00  60.00  130
 42  ω     36.00 101.00   0.50    1.20    --   82.97-125.00 -30.00  130
 43  ω     42.00  89.00   0.50    1.20    --   82.97 -95.00 -30.00   94
 44  ω     56.00 131.00   0.50    1.20    --   82.97  15.00  30.00  150
 45  ω    -39.00 -13.00   0.50    1.20    --  -14.00 125.00  53.87   52
 46  ω     32.00  60.00   0.50    1.20    --   18.00  57.00 -27.97   56
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0159043000
_diffrn_orient_matrix_UB_12      0.0758737000
_diffrn_orient_matrix_UB_13      -0.0794995000
_diffrn_orient_matrix_UB_21      -0.0078383000
_diffrn_orient_matrix_UB_22      0.0794026000
_diffrn_orient_matrix_UB_23      0.0688429000
_diffrn_orient_matrix_UB_31      0.1325690000
_diffrn_orient_matrix_UB_32      0.0137853000
_diffrn_orient_matrix_UB_33      0.0411478000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            21911
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.536
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2271
_reflns_number_gt                2234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))
;
_computing_cell_refinement       'CrysAlisPro 1.171.44.108a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.108a (Rigaku OD, 2025)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_twin_special_details            
;
 
 Component 2 rotated by 179.9657° 
 around [0.90 -0.00 -0.44] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8225 20758 23665 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1775 20772 23665 nmt 1.0001 -0.0009 -0.0003 -0.0003 -0.9999 -0.0005 -0.9713
0.0010 -0.9992

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;The data showed multiple minor twinning components amounting to less than 20% overall, 
which could not be solved satisfyingly. As a result, only data from the major twin 
component was used for structure solution and refinement. One reflection was removed 
from refinement as an outlier: (1 16 5).,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1018P)²+1.9553P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2271
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.138
_geom_special_details            
;
 
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1_1 Cr 0.37795(3) 0.57603(2) 0.24942(2) 0.0197(2) Uani 1 1 d . . . . .
C2_1 C 0.51152(19) 0.52152(17) 0.34113(17) 0.0270(5) Uani 1 1 d . . . . .
C3_1 C 0.41229(19) 0.52181(16) 0.15127(17) 0.0257(5) Uani 1 1 d . . . . .
C4_1 C 0.4622(2) 0.68494(17) 0.24708(17) 0.0278(5) Uani 1 1 d . . . . .
O5_1 O 0.59271(14) 0.48638(15) 0.39974(13) 0.0369(4) Uani 1 1 d . . . . .
O6_1 O 0.43207(15) 0.48682(14) 0.09032(13) 0.0357(4) Uani 1 1 d . . . . .
O7_1 O 0.51711(17) 0.75100(13) 0.24653(16) 0.0391(5) Uani 1 1 d . . . . .
B1_2 B 0.3132(2) 0.75250(17) 0.3621(2) 0.0228(5) Uani 1 1 d . . . . .
C2_2 C 0.3846(2) 0.75637(16) 0.47624(19) 0.0332(5) Uani 1 1 d . . . . .
H2A_2 H 0.354408 0.807992 0.503802 0.050 Uiso 1 1 calc R U . . .
H2B_2 H 0.466551 0.768636 0.490974 0.050 Uiso 1 1 calc R U . . .
H2C_2 H 0.377346 0.694900 0.505119 0.050 Uiso 1 1 calc R U . . .
C1_3 C 0.27925(19) 0.47709(14) 0.30841(18) 0.0230(5) Uani 1 1 d . . . . .
C2_3 C 0.22493(19) 0.47463(15) 0.20559(18) 0.0238(5) Uani 1 1 d . . . . .
C3_3 C 0.1908(2) 0.56265(16) 0.15397(18) 0.0227(5) Uani 1 1 d . . . . .
H3_3 H 0.151978 0.560396 0.084557 0.027 Uiso 1 1 calc R U . . .
C4_3 C 0.21122(18) 0.65369(15) 0.20014(16) 0.0209(4) Uani 1 1 d . . . . .
C5_3 C 0.26891(18) 0.65621(15) 0.30627(16) 0.0208(4) Uani 1 1 d . . . . .
C6_3 C 0.2993(2) 0.56766(15) 0.35644(19) 0.0225(5) Uani 1 1 d . . . . .
H6_3 H 0.335030 0.568666 0.426014 0.027 Uiso 1 1 calc R U . . .
C7_3 C 0.3158(2) 0.38657(17) 0.36845(19) 0.0303(5) Uani 1 1 d . . . . .
H7A_3 H 0.246810 0.352649 0.366403 0.045 Uiso 1 1 calc R U . . .
H7B_3 H 0.365984 0.403000 0.436447 0.045 Uiso 1 1 calc R U . . .
H7C_3 H 0.358461 0.345190 0.341565 0.045 Uiso 1 1 calc R U . . .
C8_3 C 0.2013(2) 0.38153(16) 0.14983(19) 0.0298(5) Uani 1 1 d . . . . .
H8A_3 H 0.139279 0.346760 0.159482 0.045 Uiso 1 1 calc R U . . .
H8B_3 H 0.272019 0.342347 0.173767 0.045 Uiso 1 1 calc R U . . .
H8C_3 H 0.177259 0.394827 0.079906 0.045 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1_1 C2_1 1.846(2) . ?
Cr1_1 C3_1 1.853(2) . ?
Cr1_1 C4_1 1.861(2) . ?
Cr1_1 C5_3 2.195(2) . ?
Cr1_1 C6_3 2.205(2) . ?
Cr1_1 C4_3 2.207(2) . ?
Cr1_1 C3_3 2.212(2) . ?
Cr1_1 C2_3 2.262(2) . ?
Cr1_1 C1_3 2.264(2) . ?
C2_1 O5_1 1.150(3) . ?
C3_1 O6_1 1.148(3) . ?
C4_1 O7_1 1.154(3) . ?
B1_2 C5_3 1.558(3) . ?
B1_2 C4_3 1.561(3) 7_565 ?
B1_2 C2_2 1.571(4) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C1_3 C2_3 1.405(4) . ?
C1_3 C6_3 1.422(3) . ?
C1_3 C7_3 1.507(3) . ?
C2_3 C3_3 1.419(3) . ?
C2_3 C8_3 1.504(3) . ?
C3_3 C4_3 1.416(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.451(3) . ?
C5_3 C6_3 1.413(3) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 Cr1_1 C3_1 89.01(10) . . ?
C2_1 Cr1_1 C4_1 89.69(10) . . ?
C3_1 Cr1_1 C4_1 89.82(10) . . ?
C2_1 Cr1_1 C5_3 116.60(9) . . ?
C3_1 Cr1_1 C5_3 154.27(9) . . ?
C4_1 Cr1_1 C5_3 92.62(9) . . ?
C2_1 Cr1_1 C6_3 89.08(9) . . ?
C3_1 Cr1_1 C6_3 150.96(9) . . ?
C4_1 Cr1_1 C6_3 119.14(9) . . ?
C5_3 Cr1_1 C6_3 37.46(8) . . ?
C2_1 Cr1_1 C4_3 154.91(9) . . ?
C3_1 Cr1_1 C4_3 115.79(9) . . ?
C4_1 Cr1_1 C4_3 93.89(9) . . ?
C5_3 Cr1_1 C4_3 38.49(8) . . ?
C6_3 Cr1_1 C4_3 67.52(8) . . ?
C2_1 Cr1_1 C3_3 148.68(9) . . ?
C3_1 Cr1_1 C3_3 89.33(9) . . ?
C4_1 Cr1_1 C3_3 121.59(9) . . ?
C5_3 Cr1_1 C3_3 67.67(8) . . ?
C6_3 Cr1_1 C3_3 77.60(9) . . ?
C4_3 Cr1_1 C3_3 37.39(8) . . ?
C2_1 Cr1_1 C2_3 111.71(9) . . ?
C3_1 Cr1_1 C2_3 87.96(9) . . ?
C4_1 Cr1_1 C2_3 158.43(9) . . ?
C5_3 Cr1_1 C2_3 80.45(8) . . ?
C6_3 Cr1_1 C2_3 65.98(9) . . ?
C4_3 Cr1_1 C2_3 68.00(8) . . ?
C3_3 Cr1_1 C2_3 36.96(8) . . ?
C2_1 Cr1_1 C1_3 86.59(9) . . ?
C3_1 Cr1_1 C1_3 113.88(9) . . ?
C4_1 Cr1_1 C1_3 155.91(9) . . ?
C5_3 Cr1_1 C1_3 68.11(8) . . ?
C6_3 Cr1_1 C1_3 37.08(8) . . ?
C4_3 Cr1_1 C1_3 80.07(8) . . ?
C3_3 Cr1_1 C1_3 65.67(8) . . ?
C2_3 Cr1_1 C1_3 36.16(9) . . ?
O5_1 C2_1 Cr1_1 177.8(2) . . ?
O6_1 C3_1 Cr1_1 178.7(2) . . ?
O7_1 C4_1 Cr1_1 178.2(2) . . ?
C5_3 B1_2 C4_3 117.4(2) . 7_565 ?
C5_3 B1_2 C2_2 122.2(2) . . ?
C4_3 B1_2 C2_2 120.3(2) 7_565 . ?
B1_2 C2_2 H2A_2 109.5 . . ?
B1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
B1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C2_3 C1_3 C6_3 118.74(19) . . ?
C2_3 C1_3 C7_3 121.7(2) . . ?
C6_3 C1_3 C7_3 119.6(2) . . ?
C2_3 C1_3 Cr1_1 71.82(12) . . ?
C6_3 C1_3 Cr1_1 69.18(12) . . ?
C7_3 C1_3 Cr1_1 131.18(16) . . ?
C1_3 C2_3 C3_3 118.57(19) . . ?
C1_3 C2_3 C8_3 121.7(2) . . ?
C3_3 C2_3 C8_3 119.7(2) . . ?
C1_3 C2_3 Cr1_1 72.02(12) . . ?
C3_3 C2_3 Cr1_1 69.60(12) . . ?
C8_3 C2_3 Cr1_1 130.62(16) . . ?
C4_3 C3_3 C2_3 123.7(2) . . ?
C4_3 C3_3 Cr1_1 71.11(13) . . ?
C2_3 C3_3 Cr1_1 73.44(13) . . ?
C4_3 C3_3 H3_3 118.2 . . ?
C2_3 C3_3 H3_3 118.2 . . ?
Cr1_1 C3_3 H3_3 130.1 . . ?
C3_3 C4_3 C5_3 117.70(19) . . ?
C3_3 C4_3 B1_2 120.4(2) . 7_565 ?
C5_3 C4_3 B1_2 121.39(19) . 7_565 ?
C3_3 C4_3 Cr1_1 71.50(13) . . ?
C5_3 C4_3 Cr1_1 70.34(12) . . ?
B1_2 C4_3 Cr1_1 122.58(15) 7_565 . ?
C6_3 C5_3 C4_3 117.75(19) . . ?
C6_3 C5_3 B1_2 120.5(2) . . ?
C4_3 C5_3 B1_2 121.13(19) . . ?
C6_3 C5_3 Cr1_1 71.62(13) . . ?
C4_3 C5_3 Cr1_1 71.17(12) . . ?
B1_2 C5_3 Cr1_1 120.10(15) . . ?
C5_3 C6_3 C1_3 123.5(2) . . ?
C5_3 C6_3 Cr1_1 70.92(13) . . ?
C1_3 C6_3 Cr1_1 73.74(13) . . ?
C5_3 C6_3 H6_3 118.2 . . ?
C1_3 C6_3 H6_3 118.2 . . ?
Cr1_1 C6_3 H6_3 129.9 . . ?
C1_3 C7_3 H7A_3 109.5 . . ?
C1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C2_3 C8_3 H8A_3 109.5 . . ?
C2_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C2_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_3 C1_3 C2_3 C3_3 -0.9(3) . . . . ?
C7_3 C1_3 C2_3 C3_3 178.7(2) . . . . ?
Cr1_1 C1_3 C2_3 C3_3 -53.56(19) . . . . ?
C6_3 C1_3 C2_3 C8_3 179.8(2) . . . . ?
C7_3 C1_3 C2_3 C8_3 -0.6(3) . . . . ?
Cr1_1 C1_3 C2_3 C8_3 127.2(2) . . . . ?
C6_3 C1_3 C2_3 Cr1_1 52.64(19) . . . . ?
C7_3 C1_3 C2_3 Cr1_1 -127.7(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.9(4) . . . . ?
C8_3 C2_3 C3_3 C4_3 -178.8(2) . . . . ?
Cr1_1 C2_3 C3_3 C4_3 -52.9(2) . . . . ?
C1_3 C2_3 C3_3 Cr1_1 54.72(19) . . . . ?
C8_3 C2_3 C3_3 Cr1_1 -126.0(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.9(3) . . . . ?
Cr1_1 C3_3 C4_3 C5_3 -54.80(18) . . . . ?
C2_3 C3_3 C4_3 B1_2 171.4(2) . . . 7_565 ?
Cr1_1 C3_3 C4_3 B1_2 117.5(2) . . . 7_565 ?
C2_3 C3_3 C4_3 Cr1_1 53.9(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.9(3) . . . . ?
B1_2 C4_3 C5_3 C6_3 -173.1(2) 7_565 . . . ?
Cr1_1 C4_3 C5_3 C6_3 -56.24(18) . . . . ?
C3_3 C4_3 C5_3 B1_2 169.8(2) . . . . ?
B1_2 C4_3 C5_3 B1_2 -2.5(4) 7_565 . . . ?
Cr1_1 C4_3 C5_3 B1_2 114.4(2) . . . . ?
C3_3 C4_3 C5_3 Cr1_1 55.37(18) . . . . ?
B1_2 C4_3 C5_3 Cr1_1 -116.9(2) 7_565 . . . ?
C4_3 B1_2 C5_3 C6_3 172.8(2) 7_565 . . . ?
C2_2 B1_2 C5_3 C6_3 -4.7(3) . . . . ?
C4_3 B1_2 C5_3 C4_3 2.4(3) 7_565 . . . ?
C2_2 B1_2 C5_3 C4_3 -175.0(2) . . . . ?
C4_3 B1_2 C5_3 Cr1_1 87.4(2) 7_565 . . . ?
C2_2 B1_2 C5_3 Cr1_1 -90.0(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.8(3) . . . . ?
B1_2 C5_3 C6_3 C1_3 -168.9(2) . . . . ?
Cr1_1 C5_3 C6_3 C1_3 -54.2(2) . . . . ?
C4_3 C5_3 C6_3 Cr1_1 56.02(18) . . . . ?
B1_2 C5_3 C6_3 Cr1_1 -114.7(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.9(4) . . . . ?
C7_3 C1_3 C6_3 C5_3 179.4(2) . . . . ?
Cr1_1 C1_3 C6_3 C5_3 53.0(2) . . . . ?
C2_3 C1_3 C6_3 Cr1_1 -53.89(19) . . . . ?
C7_3 C1_3 C6_3 Cr1_1 126.4(2) . . . . ?


_chemical_name_systematic        2-Cr2
_chemical_name_common            
{eta6,eta'6-[2,3,6,7,9,10-Me6-9,10-DHDBA]}{Cr(CO)3}2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlGe037_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538788'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AlGe037_AlGe_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: reflections hidden by beamstop
;
_vrf_PLAT972_AlGe037_AlGe_a      
;
PROBLEM: Check Calcd Resid. Dens.  0.66Ang From W1_2           -1.53 eA-3
RESPONSE: heavy atom absorption
;

_audit_creation_method           'CIF-fill 1.5p (K.Radacki, 2005-25)'
_audit_creation_date             2025-01-30
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C24 H22 B2 O6 W2'
_chemical_formula_sum            'C24 H22 B2 O6 W2'
_chemical_formula_weight         795.73
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   7.10870(10)
_cell_length_b                   10.15770(10)
_cell_length_c                   16.8094(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3110(10)
_cell_angle_gamma                90
_cell_volume                     1211.75(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16149
_cell_measurement_theta_min      4.3260
_cell_measurement_theta_max      74.7700

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    17.607
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at 25 °C from saturated solution in THF. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0325
0 0 1 0.0038
1 -1 -1 0.0687
1 -1 1 0.0617
-1 1 -1 0.0635
-1 1 0 0.0672
-1 1 1 0.0641
0 1 0 0.0354
0 -1 -1 0.0299
0 1 1 0.0221
1 1 -1 0.0757
1 1 0 0.0752
-1 -1 -1 0.0728
1 0 -1 0.0758
-1 0 -1 0.0772
-1 0 0 0.0789
1 0 1 0.0725

_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.539
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00-180.00  100
  2  ω   -111.00 -76.00   0.50    0.05    --  -62.00 -48.00 146.86   70
  3  ω     16.00  66.00   0.50    0.05    --   58.85 -95.00  30.00  100
  4  ω   -129.00 -93.00   0.50    0.05    --  -79.50 -48.00 -84.43   72
  5  ω      4.00  30.00   0.50    0.05    --   -6.00  69.00  84.20   52
  6  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00  61.88   70
  7  ω     16.00  66.00   0.50    0.05    --   58.85 -95.00-150.00  100
  8  ω   -121.00 -86.00   0.50    0.05    --  -74.00 -57.00-101.13   70
  9  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00  81.78   70
 10  ω   -120.00 -83.00   0.50    0.05    --  -70.00 -46.00 100.78   74
 11  ω   -116.00 -79.00   0.50    0.05    --  -66.00 -46.00  71.96   74
 12  ω   -130.00 -92.00   0.50    0.05    --  -79.50 -42.00 -19.90   76
 13  ω   -129.00 -93.00   0.50    0.05    --  -79.50 -47.00 -41.99   72
 14  ω   -117.00 -85.00   0.50    0.05    --  -70.00 -58.00 -87.87   64
 15  ω     34.00  85.00   0.50    0.05    --   77.01 -95.00  90.00  102
 16  ω   -122.00 -64.00   0.50    0.05    --  -69.92 -22.00  -3.00  116
 17  ω    -96.00 -58.00   0.50    0.05    --  -46.00 -42.00 -96.52   76
 18  ω   -128.00 -70.00   0.50    0.05    --  -76.45 -22.00  -3.00  116
 19  ω     66.00 129.00   0.50    0.05    --   77.01  22.00 162.00  126
 20  ω     74.00 137.00   0.50    0.05    --   84.76  22.00 162.00  126
 21  ω   -120.00 -83.00   0.50    0.05    --  -70.00 -45.00 -23.11   74
 22  ω     34.00  60.00   0.50    0.05    --   22.00  58.00 -22.85   52
 23  ω     34.00  60.00   0.50    0.05    --   22.00  59.00-141.25   52
 24  ω     34.00  60.00   0.50    0.05    --   22.00  57.00  27.86   52
 25  ω     48.00 111.00   0.50    0.05    --   58.85  22.00 162.00  126
 26  ω     61.00 124.00   0.50    0.05    --   71.50  22.00 162.00  126
 27  ω   -120.00 -83.00   0.50    0.05    --  -70.00 -44.00-139.18   74
 28  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00  90.00  100
 29  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00-120.00  100
 30  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00-162.00   70
 31  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00 -90.00  100
 32  ω   -112.00 -54.00   0.50    0.05    --  -60.43 -22.00  -3.00  116
 33  ω    -39.00  -4.00   0.50    0.05    --  -22.00 110.00 -97.87   70
 34  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00-116.80   70
 35  ω   -125.00 -91.00   0.50    0.05    --  -79.50 -60.00-173.22   68
 36  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00 120.00  124
 37  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00  30.00  100
 38  ω     34.00  85.00   0.50    0.05    --   77.01 -95.00   0.00  102
 39  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00-180.00  124
 40  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00-138.50   70
 41  ω    -93.00 -31.00   0.50    0.05    --  -76.45 112.00 -90.00  124
 42  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00 120.00  100
 43  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00   0.00  100
 44  ω     34.00  85.00   0.50    0.05    --   77.01 -95.00  30.00  102
 45  ω    -98.00 -22.00   0.50    0.05    --  -69.92 126.00  60.00  152
 46  ω     26.00  60.00   0.50    0.05    --   14.00  57.00-174.56   68
 47  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00 -30.00  100
 48  ω    -98.00 -33.00   0.50    0.05    --  -79.50 119.00-173.39  130
 49  ω     34.00  60.00   0.50    0.05    --   22.00  57.00 -78.88   52
 50  ω     30.00  56.00   0.50    0.05    --   18.00  60.00 126.50   52
 51  ω     39.00  93.00   0.50    0.05    --   84.76-112.00  90.00  108
 52  ω     42.00  92.00   0.50    0.05    --   84.76 -95.00  60.00  100
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1675947000
_diffrn_orient_matrix_UB_12      0.0964032000
_diffrn_orient_matrix_UB_13      0.0044175000
_diffrn_orient_matrix_UB_21      0.1335271000
_diffrn_orient_matrix_UB_22      -0.1136103000
_diffrn_orient_matrix_UB_23      0.0258283000
_diffrn_orient_matrix_UB_31      0.0344503000
_diffrn_orient_matrix_UB_32      -0.0285812000
_diffrn_orient_matrix_UB_33      -0.0879723000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            22436
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.090
_diffrn_reflns_theta_max         74.972
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2426
_reflns_number_gt                2312
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0512P)²+1.9567P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2426
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.185
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.4409(7) 0.5842(5) 0.4280(3) 0.0282(10) Uani 1 1 d . . . . .
C2_1 C 0.3695(8) 0.6722(5) 0.3555(3) 0.0401(11) Uani 1 1 d . . . . .
H2A_1 H 0.240725 0.701847 0.363363 0.060 Uiso 1 1 calc R U . . .
H2B_1 H 0.370986 0.620705 0.306252 0.060 Uiso 1 1 calc R U . . .
H2C_1 H 0.452287 0.748793 0.351767 0.060 Uiso 1 1 calc R U . . .
C3_1 C 0.5463(6) 0.4529(4) 0.4171(2) 0.0278(9) Uani 1 1 d . . . . .
C4_1 C 0.5626(6) 0.3975(5) 0.3393(3) 0.0301(9) Uani 1 1 d . . . . .
H4_1 H 0.514574 0.450459 0.292325 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.6154(8) 0.2667(5) 0.3261(3) 0.0326(11) Uani 1 1 d . . . . .
C6_1 C 0.6492(6) 0.1820(5) 0.3928(3) 0.0321(10) Uani 1 1 d . . . . .
C7_1 C 0.6454(7) 0.2368(5) 0.4709(3) 0.0311(10) Uani 1 1 d . . . . .
H7_1 H 0.653355 0.174961 0.517243 0.037 Uiso 1 1 calc R U . . .
C8_1 C 0.5903(6) 0.3682(5) 0.4846(3) 0.0277(9) Uani 1 1 d . . . . .
C9_1 C 0.6353(9) 0.2185(5) 0.2414(3) 0.0407(13) Uani 1 1 d . . . . .
H9A_1 H 0.769136 0.213497 0.230660 0.061 Uiso 1 1 calc R U . . .
H9B_1 H 0.571313 0.279835 0.203888 0.061 Uiso 1 1 calc R U . . .
H9C_1 H 0.578253 0.130986 0.235118 0.061 Uiso 1 1 calc R U . . .
C10_1 C 0.7012(8) 0.0394(5) 0.3831(4) 0.0454(12) Uani 1 1 d . . . . .
H10A_1 H 0.829739 0.033242 0.365280 0.068 Uiso 1 1 calc R U . . .
H10B_1 H 0.613401 -0.001678 0.343373 0.068 Uiso 1 1 calc R U . . .
H10C_1 H 0.694107 -0.006168 0.434201 0.068 Uiso 1 1 calc R U . . .
W1_2 W 0.34616(3) 0.27472(2) 0.40638(2) 0.02532(11) Uani 1 1 d . . . . .
O1_2 O 0.0235(5) 0.3956(4) 0.2950(2) 0.0501(10) Uani 1 1 d . . . . .
C1_2 C 0.1399(7) 0.3494(5) 0.3369(3) 0.0346(10) Uani 1 1 d . . . . .
O2_2 O 0.1870(6) -0.0053(4) 0.3654(3) 0.0693(14) Uani 1 1 d . . . . .
C2_2 C 0.2427(7) 0.0998(5) 0.3814(4) 0.0428(12) Uani 1 1 d . . . . .
O3_2 O 0.0778(8) 0.2873(7) 0.5462(3) 0.084(2) Uani 1 1 d . . . . .
C3_2 C 0.1767(9) 0.2825(7) 0.4942(4) 0.0491(16) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C3_1 1.546(7) . ?
B1_1 C2_1 1.571(7) . ?
B1_1 C8_1 1.574(6) 3_666 ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.434(6) . ?
C3_1 C8_1 1.445(6) . ?
C3_1 W1_2 2.303(4) . ?
C4_1 C5_1 1.402(7) . ?
C4_1 W1_2 2.322(4) . ?
C4_1 H4_1 1.0000 . ?
C5_1 C6_1 1.423(7) . ?
C5_1 C9_1 1.519(7) . ?
C5_1 W1_2 2.407(5) . ?
C6_1 C7_1 1.426(7) . ?
C6_1 C10_1 1.506(7) . ?
C6_1 W1_2 2.374(5) . ?
C7_1 C8_1 1.414(6) . ?
C7_1 W1_2 2.363(5) . ?
C7_1 H7_1 1.0000 . ?
C8_1 W1_2 2.319(4) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
W1_2 C2_2 1.959(6) . ?
W1_2 C3_2 1.959(6) . ?
W1_2 C1_2 1.973(5) . ?
O1_2 C1_2 1.155(6) . ?
O2_2 C2_2 1.165(7) . ?
O3_2 C3_2 1.154(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3_1 B1_1 C2_1 122.4(4) . . ?
C3_1 B1_1 C8_1 118.1(4) . 3_666 ?
C2_1 B1_1 C8_1 119.5(4) . 3_666 ?
B1_1 C2_1 H2A_1 109.5 . . ?
B1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
B1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C4_1 C3_1 C8_1 117.2(4) . . ?
C4_1 C3_1 B1_1 120.8(4) . . ?
C8_1 C3_1 B1_1 120.3(4) . . ?
C4_1 C3_1 W1_2 72.7(2) . . ?
C8_1 C3_1 W1_2 72.4(2) . . ?
B1_1 C3_1 W1_2 112.7(3) . . ?
C5_1 C4_1 C3_1 123.6(5) . . ?
C5_1 C4_1 W1_2 76.1(3) . . ?
C3_1 C4_1 W1_2 71.2(2) . . ?
C5_1 C4_1 H4_1 117.8 . . ?
C3_1 C4_1 H4_1 117.8 . . ?
W1_2 C4_1 H4_1 117.8 . . ?
C4_1 C5_1 C6_1 118.8(5) . . ?
C4_1 C5_1 C9_1 119.7(5) . . ?
C6_1 C5_1 C9_1 121.6(5) . . ?
C4_1 C5_1 W1_2 69.5(3) . . ?
C6_1 C5_1 W1_2 71.4(3) . . ?
C9_1 C5_1 W1_2 131.0(4) . . ?
C5_1 C6_1 C7_1 118.6(4) . . ?
C5_1 C6_1 C10_1 121.7(5) . . ?
C7_1 C6_1 C10_1 119.5(5) . . ?
C5_1 C6_1 W1_2 73.9(3) . . ?
C7_1 C6_1 W1_2 72.0(3) . . ?
C10_1 C6_1 W1_2 128.4(4) . . ?
C8_1 C7_1 C6_1 122.6(5) . . ?
C8_1 C7_1 W1_2 70.7(3) . . ?
C6_1 C7_1 W1_2 72.9(3) . . ?
C8_1 C7_1 H7_1 118.0 . . ?
C6_1 C7_1 H7_1 118.0 . . ?
W1_2 C7_1 H7_1 118.0 . . ?
C7_1 C8_1 C3_1 118.9(4) . . ?
C7_1 C8_1 B1_1 119.9(4) . 3_666 ?
C3_1 C8_1 B1_1 121.0(4) . 3_666 ?
C7_1 C8_1 W1_2 74.1(3) . . ?
C3_1 C8_1 W1_2 71.2(2) . . ?
B1_1 C8_1 W1_2 120.9(3) 3_666 . ?
C5_1 C9_1 H9A_1 109.5 . . ?
C5_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C5_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C6_1 C10_1 H10A_1 109.5 . . ?
C6_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C6_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C2_2 W1_2 C3_2 87.6(3) . . ?
C2_2 W1_2 C1_2 88.0(2) . . ?
C3_2 W1_2 C1_2 87.8(2) . . ?
C2_2 W1_2 C3_1 162.2(2) . . ?
C3_2 W1_2 C3_1 108.3(2) . . ?
C1_2 W1_2 C3_1 100.29(18) . . ?
C2_2 W1_2 C8_1 138.8(2) . . ?
C3_2 W1_2 C8_1 91.6(2) . . ?
C1_2 W1_2 C8_1 133.2(2) . . ?
C3_1 W1_2 C8_1 36.42(16) . . ?
C2_2 W1_2 C4_1 129.4(2) . . ?
C3_2 W1_2 C4_1 142.9(2) . . ?
C1_2 W1_2 C4_1 89.82(19) . . ?
C3_1 W1_2 C4_1 36.12(15) . . ?
C8_1 W1_2 C4_1 63.92(16) . . ?
C2_2 W1_2 C7_1 105.50(19) . . ?
C3_2 W1_2 C7_1 103.7(2) . . ?
C1_2 W1_2 C7_1 162.4(2) . . ?
C3_1 W1_2 C7_1 63.67(16) . . ?
C8_1 W1_2 C7_1 35.14(16) . . ?
C4_1 W1_2 C7_1 72.90(18) . . ?
C2_2 W1_2 C6_1 87.21(19) . . ?
C3_2 W1_2 C6_1 133.5(2) . . ?
C1_2 W1_2 C6_1 138.0(2) . . ?
C3_1 W1_2 C6_1 76.07(16) . . ?
C8_1 W1_2 C6_1 64.11(16) . . ?
C4_1 W1_2 C6_1 62.35(17) . . ?
C7_1 W1_2 C6_1 35.05(17) . . ?
C2_2 W1_2 C5_1 98.6(2) . . ?
C3_2 W1_2 C5_1 165.3(2) . . ?
C1_2 W1_2 C5_1 105.6(2) . . ?
C3_1 W1_2 C5_1 64.07(16) . . ?
C8_1 W1_2 C5_1 74.86(17) . . ?
C4_1 W1_2 C5_1 34.43(16) . . ?
C7_1 W1_2 C5_1 61.81(19) . . ?
C6_1 W1_2 C5_1 34.63(18) . . ?
O1_2 C1_2 W1_2 177.7(5) . . ?
O2_2 C2_2 W1_2 177.7(5) . . ?
O3_2 C3_2 W1_2 179.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 B1_1 C3_1 C4_1 -7.9(7) . . . . ?
C8_1 B1_1 C3_1 C4_1 173.6(4) 3_666 . . . ?
C2_1 B1_1 C3_1 C8_1 -172.9(4) . . . . ?
C8_1 B1_1 C3_1 C8_1 8.7(7) 3_666 . . . ?
C2_1 B1_1 C3_1 W1_2 -90.7(5) . . . . ?
C8_1 B1_1 C3_1 W1_2 90.9(4) 3_666 . . . ?
C8_1 C3_1 C4_1 C5_1 1.0(7) . . . . ?
B1_1 C3_1 C4_1 C5_1 -164.4(5) . . . . ?
W1_2 C3_1 C4_1 C5_1 -57.9(4) . . . . ?
C8_1 C3_1 C4_1 W1_2 58.9(3) . . . . ?
B1_1 C3_1 C4_1 W1_2 -106.5(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 2.1(8) . . . . ?
W1_2 C4_1 C5_1 C6_1 -53.6(4) . . . . ?
C3_1 C4_1 C5_1 C9_1 -177.9(5) . . . . ?
W1_2 C4_1 C5_1 C9_1 126.4(5) . . . . ?
C3_1 C4_1 C5_1 W1_2 55.7(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 -5.8(7) . . . . ?
C9_1 C5_1 C6_1 C7_1 174.2(5) . . . . ?
W1_2 C5_1 C6_1 C7_1 -58.5(4) . . . . ?
C4_1 C5_1 C6_1 C10_1 178.3(5) . . . . ?
C9_1 C5_1 C6_1 C10_1 -1.7(8) . . . . ?
W1_2 C5_1 C6_1 C10_1 125.6(5) . . . . ?
C4_1 C5_1 C6_1 W1_2 52.7(4) . . . . ?
C9_1 C5_1 C6_1 W1_2 -127.3(5) . . . . ?
C5_1 C6_1 C7_1 C8_1 6.8(7) . . . . ?
C10_1 C6_1 C7_1 C8_1 -177.2(5) . . . . ?
W1_2 C6_1 C7_1 C8_1 -52.7(4) . . . . ?
C5_1 C6_1 C7_1 W1_2 59.5(4) . . . . ?
C10_1 C6_1 C7_1 W1_2 -124.5(5) . . . . ?
C6_1 C7_1 C8_1 C3_1 -3.7(7) . . . . ?
W1_2 C7_1 C8_1 C3_1 -57.3(4) . . . . ?
C6_1 C7_1 C8_1 B1_1 170.6(4) . . . 3_666 ?
W1_2 C7_1 C8_1 B1_1 116.9(4) . . . 3_666 ?
C6_1 C7_1 C8_1 W1_2 53.6(4) . . . . ?
C4_1 C3_1 C8_1 C7_1 -0.3(6) . . . . ?
B1_1 C3_1 C8_1 C7_1 165.2(4) . . . . ?
W1_2 C3_1 C8_1 C7_1 58.8(4) . . . . ?
C4_1 C3_1 C8_1 B1_1 -174.4(4) . . . 3_666 ?
B1_1 C3_1 C8_1 B1_1 -8.9(7) . . . 3_666 ?
W1_2 C3_1 C8_1 B1_1 -115.4(4) . . . 3_666 ?
C4_1 C3_1 C8_1 W1_2 -59.0(3) . . . . ?
B1_1 C3_1 C8_1 W1_2 106.5(4) . . . . ?


_chemical_name_systematic        2-W2
_chemical_name_common            
{eta6,eta'6-[2,3,6,7,9,10-Me6-9,10-DHDBA]}{W(CO)3}2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlGe034_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538791'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AlGe034_AlGe_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: reflections hidden by beamstop
;

_audit_creation_method           'CIF-fill 1.5p (K.Radacki, 2005-25)'
_audit_creation_date             2025-01-24
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C24 H22 B2 Mo2 O6'
_chemical_formula_sum            'C24 H22 B2 Mo2 O6'
_chemical_formula_weight         619.91
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   8.49810(10)
_cell_length_b                   10.5870(2)
_cell_length_c                   13.5435(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.946(2)
_cell_angle_gamma                90
_cell_volume                     1192.11(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13325
_cell_measurement_theta_min      5.3000
_cell_measurement_theta_max      72.2310

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at 25 °C from saturated solution in THF. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0469
-1 1 1 0.0377
0 1 0 0.0046
0 -1 0 0.0204
0 -1 -1 0.0194
0 1 1 0.0116
-1 0 -1 0.0431
0 1 -1 0.0107
0 -1 1 0.0148
-1 1 -1 0.0361
-1 0 0 0.0483
1 -1 1 0.0320
1 1 -1 0.0279
-1 -1 1 0.0402
1 -1 0 0.0328

_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.841
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     50.00  81.00   0.50    0.84    --   34.00  49.00 101.00   62
  2  ω    -91.00 -56.00   0.50    0.84    --  -42.00 -40.00 143.04   70
  3  ω    -92.00 -61.00   0.50    0.84    --  -46.00 -52.00 -41.02   62
  4  ω    -99.00 -64.00   0.50    0.84    --  -50.00 -38.00 -31.47   70
  5  ω    -97.00 -66.00   0.50    0.84    --  -50.00 -50.00 -65.62   62
  6  ω   -100.00 -70.00   0.50    0.84    --  -54.00 -51.00 -85.24   60
  7  ω   -100.00 -69.00   0.50    0.84    --  -54.00 -52.00 127.54   62
  8  ω   -105.00 -74.00   0.50    0.84    --  -58.00 -48.00-159.09   62
  9  ω     19.00  65.00   0.50    0.84    --   60.01 -95.00 -90.00   92
 10  ω   -110.00 -77.00   0.50    0.84    --  -62.00 -45.00  80.20   66
 11  ω   -119.00 -84.00   0.50    0.84    --  -70.00 -36.00 117.72   70
 12  ω   -119.00 -84.00   0.50    0.84    --  -70.00 -39.00  14.90   70
 13  ω   -122.00 -89.00   0.50    0.84    --  -74.00 -42.00 -18.61   66
 14  ω   -122.00 -89.00   0.50    0.84    --  -74.00 -43.00 -50.30   66
 15  ω   -123.00 -88.00   0.50    0.84    --  -74.00 -37.00   0.25   70
 16  ω   -124.00 -56.00   0.50    0.84    --  -76.37 -15.00-150.00  136
 17  ω    -92.00 -33.00   0.50    0.84    --  -76.37 112.00-180.00  118
 18  ω    -92.00 -33.00   0.50    0.84    --  -76.37 112.00 120.00  118
 19  ω    -92.00 -33.00   0.50    0.84    --  -76.37 112.00  30.00  118
 20  ω   -124.00 -56.00   0.50    0.84    --  -76.37 -15.00  90.00  136
 21  ω    -92.00 -33.00   0.50    0.84    --  -76.37 112.00   0.00  118
 22  ω   -124.00 -56.00   0.50    0.84    --  -76.37 -15.00  90.00  136
 23  ω   -128.00 -94.00   0.50    0.84    --  -79.50 -42.00  72.32   68
 24  ω   -128.00 -94.00   0.50    0.84    --  -79.50 -40.00 172.85   68
 25  ω    -97.00 -36.00   0.50    0.84    --  -79.50 114.00  82.13  122
 26  ω   -125.00 -95.00   0.50    0.84    --  -79.50 -54.00-136.47   60
 27  ω    -97.00 -36.00   0.50    0.84    --  -79.50 115.00  -2.12  122
 28  ω    -97.00 -36.00   0.50    0.84    --  -79.50 115.00-167.09  122
 29  ω    -97.00 -36.00   0.50    0.84    --  -79.50 115.00 -76.00  122
 30  ω    -99.00 -34.00   0.50    0.84    --  -79.50 122.00  -0.31  130
 31  ω    -97.00 -36.00   0.50    0.84    --  -79.50 115.00 133.10  122
 32  ω    -97.00 -36.00   0.50    0.84    --  -79.50 114.00-114.47  122
 33  ω   -126.00 -96.00   0.50    0.84    --  -79.50 -49.00 -71.44   60
 34  ω    -97.00 -36.00   0.50    0.84    --  -79.50 115.00 -35.08  122
 35  ω    -97.00 -35.00   0.50    0.84    --  -79.50 116.00-155.09  124
 36  ω     54.00 128.00   0.50    0.84    --   80.30  15.00  60.00  148
 37  ω     54.00 128.00   0.50    0.84    --   80.30  15.00 -60.00  148
 38  ω     54.00 128.00   0.50    0.84    --   80.30  15.00 -60.00  148
 39  ω     37.00  92.00   0.50    0.84    --   80.30-112.00  90.00  110
 40  ω     40.00  86.00   0.50    0.84    --   80.30 -95.00  90.00   92
 41  ω     37.00  92.00   0.50    0.84    --   80.30-112.00   0.00  110
 42  ω     37.00  92.00   0.50    0.84    --   80.30-112.00-150.00  110
 43  ω     20.00  49.00   0.50    0.84    --    6.00  62.00-178.72   58
 44  ω     20.00  50.00   0.50    0.84    --    6.00  60.00  41.76   60
 45  ω    -26.00   0.00   0.50    0.84    --  -14.00 105.00 -81.48   52
 46  ω    -38.00  -9.00   0.50    0.84    --  -18.00 119.00 121.43   58
 47  ω     32.00  60.00   0.50    0.84    --   18.00  58.00  78.36   56
 48  ω    -77.00 -46.00   0.50    0.84    --  -30.00 -50.00-146.62   62
 49  ω    -85.00 -17.00   0.50    0.84    --  -61.71 125.00 -30.00  136
 50  ω   -118.00 -85.00   0.50    0.84    --  -70.00 -45.00  48.77   66
 51  ω   -119.00 -89.00   0.50    0.84    --  -74.00 -55.00 161.00   60
 52  ω   -118.00 -88.00   0.50    0.84    --  -74.00 -59.00 -90.40   60
 53  ω   -120.00 -89.00   0.50    0.84    --  -74.00 -54.00-161.03   62
 54  ω   -124.00 -56.00   0.50    0.84    --  -76.37 -15.00  30.00  136
 55  ω   -124.00 -94.00   0.50    0.84    --  -79.50 -57.00-108.49   60
 56  ω   -126.00 -95.00   0.50    0.84    --  -79.50 -51.00 -48.21   62
 57  ω   -102.00 -34.00   0.50    0.84    --  -79.50 130.00  88.41  136
 58  ω   -101.00 -34.00   0.50    0.84    --  -79.50 128.00 149.25  134
 59  ω   -127.00 -95.00   0.50    0.84    --  -79.50 -48.00 -29.79   64
 60  ω   -125.00 -94.00   0.50    0.84    --  -79.50 -53.00 123.98   62
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1304308000
_diffrn_orient_matrix_UB_12      0.0330991000
_diffrn_orient_matrix_UB_13      0.0935285000
_diffrn_orient_matrix_UB_21      0.1235383000
_diffrn_orient_matrix_UB_22      -0.0785497000
_diffrn_orient_matrix_UB_23      -0.0424076000
_diffrn_orient_matrix_UB_31      0.0457154000
_diffrn_orient_matrix_UB_32      0.1178428000
_diffrn_orient_matrix_UB_33      -0.0545504000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            27163
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.348
_diffrn_reflns_theta_max         73.771
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2381
_reflns_number_gt                2171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0289P)²+2.8540P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2381
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.083
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.5123(4) 0.0047(3) 0.6139(2) 0.0192(6) Uani 1 1 d . . . . .
C2_1 C 0.5217(4) 0.0128(3) 0.7310(2) 0.0245(6) Uani 1 1 d . . . . .
H2A_1 H 0.412691 0.012805 0.744341 0.037 Uiso 1 1 calc R U . . .
H2B_1 H 0.577073 0.090721 0.757342 0.037 Uiso 1 1 calc R U . . .
H2C_1 H 0.581213 -0.060190 0.764171 0.037 Uiso 1 1 calc R U . . .
C3_1 C 0.6585(3) 0.0402(3) 0.5680(2) 0.0180(6) Uani 1 1 d . . . . .
C4_1 C 0.8005(3) 0.0940(3) 0.6292(2) 0.0194(6) Uani 1 1 d . . . . .
H4_1 H 0.802638 0.105812 0.702691 0.023 Uiso 1 1 calc R U . . .
C5_1 C 0.9236(3) 0.1505(3) 0.5898(2) 0.0205(6) Uani 1 1 d . . . . .
C6_1 C 0.9069(3) 0.1548(3) 0.4823(2) 0.0200(6) Uani 1 1 d . . . . .
C7_1 C 0.7743(4) 0.0956(3) 0.4210(2) 0.0203(6) Uani 1 1 d . . . . .
H7_1 H 0.757241 0.108895 0.346402 0.024 Uiso 1 1 calc R U . . .
C8_1 C 0.6456(3) 0.0424(3) 0.4596(2) 0.0185(6) Uani 1 1 d . . . . .
C9_1 C 1.0730(4) 0.2017(3) 0.6593(2) 0.0246(6) Uani 1 1 d . . . . .
H9A_1 H 1.164568 0.146497 0.656540 0.037 Uiso 1 1 calc R U . . .
H9B_1 H 1.055605 0.204658 0.728534 0.037 Uiso 1 1 calc R U . . .
H9C_1 H 1.095323 0.286965 0.637628 0.037 Uiso 1 1 calc R U . . .
C10_1 C 1.0357(4) 0.2140(3) 0.4361(2) 0.0259(6) Uani 1 1 d . . . . .
H10A_1 H 1.132236 0.160926 0.450066 0.039 Uiso 1 1 calc R U . . .
H10B_1 H 1.061637 0.298046 0.465288 0.039 Uiso 1 1 calc R U . . .
H10C_1 H 0.997041 0.221546 0.363016 0.039 Uiso 1 1 calc R U . . .
Mo1_2 Mo 0.66859(3) 0.24862(2) 0.51687(2) 0.01802(10) Uani 1 1 d . . . . .
C2_2 C 0.4627(4) 0.2945(3) 0.4276(2) 0.0238(6) Uani 1 1 d . . . . .
C3_2 C 0.5905(4) 0.3385(3) 0.6271(2) 0.0269(7) Uani 1 1 d . . . . .
C4_2 C 0.7477(4) 0.4125(3) 0.4752(2) 0.0270(7) Uani 1 1 d . . . . .
O5_2 O 0.3436(3) 0.3207(3) 0.37396(17) 0.0341(6) Uani 1 1 d . . . . .
O6_2 O 0.5445(3) 0.3882(2) 0.69040(17) 0.0380(6) Uani 1 1 d . . . . .
O7_2 O 0.7957(3) 0.5049(2) 0.4482(2) 0.0383(6) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C3_1 1.547(4) . ?
B1_1 C2_1 1.573(4) . ?
B1_1 C8_1 1.577(4) 3_656 ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.433(4) . ?
C3_1 C8_1 1.449(4) . ?
C3_1 Mo1_2 2.319(3) . ?
C4_1 C5_1 1.402(4) . ?
C4_1 Mo1_2 2.354(3) . ?
C4_1 H4_1 1.0000 . ?
C5_1 C6_1 1.434(4) . ?
C5_1 C9_1 1.515(4) . ?
C5_1 Mo1_2 2.422(3) . ?
C6_1 C7_1 1.402(4) . ?
C6_1 C10_1 1.505(4) . ?
C6_1 Mo1_2 2.387(3) . ?
C7_1 C8_1 1.423(4) . ?
C7_1 Mo1_2 2.367(3) . ?
C7_1 H7_1 1.0000 . ?
C8_1 Mo1_2 2.312(3) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
Mo1_2 C2_2 1.971(3) . ?
Mo1_2 C4_2 1.985(3) . ?
Mo1_2 C3_2 1.996(3) . ?
C2_2 O5_2 1.151(4) . ?
C3_2 O6_2 1.142(4) . ?
C4_2 O7_2 1.147(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3_1 B1_1 C2_1 121.0(3) . . ?
C3_1 B1_1 C8_1 118.2(2) . 3_656 ?
C2_1 B1_1 C8_1 120.8(3) . 3_656 ?
B1_1 C2_1 H2A_1 109.5 . . ?
B1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
B1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C4_1 C3_1 C8_1 117.2(3) . . ?
C4_1 C3_1 B1_1 121.0(2) . . ?
C8_1 C3_1 B1_1 120.8(2) . . ?
C4_1 C3_1 Mo1_2 73.48(16) . . ?
C8_1 C3_1 Mo1_2 71.47(15) . . ?
B1_1 C3_1 Mo1_2 115.70(19) . . ?
C5_1 C4_1 C3_1 123.7(3) . . ?
C5_1 C4_1 Mo1_2 75.58(17) . . ?
C3_1 C4_1 Mo1_2 70.82(15) . . ?
C5_1 C4_1 H4_1 117.7 . . ?
C3_1 C4_1 H4_1 117.7 . . ?
Mo1_2 C4_1 H4_1 117.7 . . ?
C4_1 C5_1 C6_1 118.3(3) . . ?
C4_1 C5_1 C9_1 120.7(3) . . ?
C6_1 C5_1 C9_1 120.9(3) . . ?
C4_1 C5_1 Mo1_2 70.31(16) . . ?
C6_1 C5_1 Mo1_2 71.34(16) . . ?
C9_1 C5_1 Mo1_2 131.6(2) . . ?
C7_1 C6_1 C5_1 119.1(3) . . ?
C7_1 C6_1 C10_1 120.3(3) . . ?
C5_1 C6_1 C10_1 120.5(3) . . ?
C7_1 C6_1 Mo1_2 72.04(16) . . ?
C5_1 C6_1 Mo1_2 73.98(16) . . ?
C10_1 C6_1 Mo1_2 128.9(2) . . ?
C6_1 C7_1 C8_1 122.9(3) . . ?
C6_1 C7_1 Mo1_2 73.66(16) . . ?
C8_1 C7_1 Mo1_2 70.20(16) . . ?
C6_1 C7_1 H7_1 117.8 . . ?
C8_1 C7_1 H7_1 117.8 . . ?
Mo1_2 C7_1 H7_1 117.8 . . ?
C7_1 C8_1 C3_1 118.4(3) . . ?
C7_1 C8_1 B1_1 120.7(2) . 3_656 ?
C3_1 C8_1 B1_1 120.7(2) . 3_656 ?
C7_1 C8_1 Mo1_2 74.42(16) . . ?
C3_1 C8_1 Mo1_2 72.06(15) . . ?
B1_1 C8_1 Mo1_2 120.81(19) 3_656 . ?
C5_1 C9_1 H9A_1 109.5 . . ?
C5_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C5_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C6_1 C10_1 H10A_1 109.5 . . ?
C6_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C6_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C2_2 Mo1_2 C4_2 85.43(13) . . ?
C2_2 Mo1_2 C3_2 87.19(13) . . ?
C4_2 Mo1_2 C3_2 88.89(13) . . ?
C2_2 Mo1_2 C8_1 91.39(12) . . ?
C4_2 Mo1_2 C8_1 137.77(12) . . ?
C3_2 Mo1_2 C8_1 133.08(12) . . ?
C2_2 Mo1_2 C3_1 109.54(12) . . ?
C4_2 Mo1_2 C3_1 162.22(12) . . ?
C3_2 Mo1_2 C3_1 101.06(11) . . ?
C8_1 Mo1_2 C3_1 36.47(10) . . ?
C2_2 Mo1_2 C4_1 144.22(11) . . ?
C4_2 Mo1_2 C4_1 130.35(11) . . ?
C3_2 Mo1_2 C4_1 92.05(11) . . ?
C8_1 Mo1_2 C4_1 63.64(10) . . ?
C3_1 Mo1_2 C4_1 35.70(9) . . ?
C2_2 Mo1_2 C7_1 102.80(12) . . ?
C4_2 Mo1_2 C7_1 104.65(11) . . ?
C3_2 Mo1_2 C7_1 163.63(12) . . ?
C8_1 Mo1_2 C7_1 35.38(10) . . ?
C3_1 Mo1_2 C7_1 63.53(10) . . ?
C4_1 Mo1_2 C7_1 72.22(10) . . ?
C2_2 Mo1_2 C6_1 131.58(11) . . ?
C4_2 Mo1_2 C6_1 87.53(11) . . ?
C3_2 Mo1_2 C6_1 140.52(12) . . ?
C8_1 Mo1_2 C6_1 63.73(10) . . ?
C3_1 Mo1_2 C6_1 75.40(10) . . ?
C4_1 Mo1_2 C6_1 61.81(10) . . ?
C7_1 Mo1_2 C6_1 34.30(10) . . ?
C2_2 Mo1_2 C5_1 164.12(12) . . ?
C4_2 Mo1_2 C5_1 99.43(11) . . ?
C3_2 Mo1_2 C5_1 107.91(11) . . ?
C8_1 Mo1_2 C5_1 74.80(10) . . ?
C3_1 Mo1_2 C5_1 63.60(10) . . ?
C4_1 Mo1_2 C5_1 34.11(10) . . ?
C7_1 Mo1_2 C5_1 61.38(10) . . ?
C6_1 Mo1_2 C5_1 34.68(9) . . ?
O5_2 C2_2 Mo1_2 178.8(3) . . ?
O6_2 C3_2 Mo1_2 178.9(3) . . ?
O7_2 C4_2 Mo1_2 177.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 B1_1 C3_1 C4_1 -6.7(4) . . . . ?
C8_1 B1_1 C3_1 C4_1 174.5(3) 3_656 . . . ?
C2_1 B1_1 C3_1 C8_1 -175.0(3) . . . . ?
C8_1 B1_1 C3_1 C8_1 6.1(4) 3_656 . . . ?
C2_1 B1_1 C3_1 Mo1_2 -92.1(3) . . . . ?
C8_1 B1_1 C3_1 Mo1_2 89.0(3) 3_656 . . . ?
C8_1 C3_1 C4_1 C5_1 1.6(4) . . . . ?
B1_1 C3_1 C4_1 C5_1 -167.2(3) . . . . ?
Mo1_2 C3_1 C4_1 C5_1 -56.7(3) . . . . ?
C8_1 C3_1 C4_1 Mo1_2 58.3(2) . . . . ?
B1_1 C3_1 C4_1 Mo1_2 -110.5(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0(4) . . . . ?
Mo1_2 C4_1 C5_1 C6_1 -54.6(2) . . . . ?
C3_1 C4_1 C5_1 C9_1 -178.0(3) . . . . ?
Mo1_2 C4_1 C5_1 C9_1 127.4(3) . . . . ?
C3_1 C4_1 C5_1 Mo1_2 54.6(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -4.1(4) . . . . ?
C9_1 C5_1 C6_1 C7_1 173.9(3) . . . . ?
Mo1_2 C5_1 C6_1 C7_1 -58.2(2) . . . . ?
C4_1 C5_1 C6_1 C10_1 -179.8(3) . . . . ?
C9_1 C5_1 C6_1 C10_1 -1.8(4) . . . . ?
Mo1_2 C5_1 C6_1 C10_1 126.1(3) . . . . ?
C4_1 C5_1 C6_1 Mo1_2 54.1(2) . . . . ?
C9_1 C5_1 C6_1 Mo1_2 -127.9(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 6.8(4) . . . . ?
C10_1 C6_1 C7_1 C8_1 -177.4(3) . . . . ?
Mo1_2 C6_1 C7_1 C8_1 -52.4(3) . . . . ?
C5_1 C6_1 C7_1 Mo1_2 59.2(2) . . . . ?
C10_1 C6_1 C7_1 Mo1_2 -125.1(3) . . . . ?
C6_1 C7_1 C8_1 C3_1 -5.1(4) . . . . ?
Mo1_2 C7_1 C8_1 C3_1 -59.0(2) . . . . ?
C6_1 C7_1 C8_1 B1_1 170.8(3) . . . 3_656 ?
Mo1_2 C7_1 C8_1 B1_1 116.9(3) . . . 3_656 ?
C6_1 C7_1 C8_1 Mo1_2 53.9(3) . . . . ?
C4_1 C3_1 C8_1 C7_1 0.9(4) . . . . ?
B1_1 C3_1 C8_1 C7_1 169.7(3) . . . . ?
Mo1_2 C3_1 C8_1 C7_1 60.2(2) . . . . ?
C4_1 C3_1 C8_1 B1_1 -175.1(3) . . . 3_656 ?
B1_1 C3_1 C8_1 B1_1 -6.3(4) . . . 3_656 ?
Mo1_2 C3_1 C8_1 B1_1 -115.7(3) . . . 3_656 ?
C4_1 C3_1 C8_1 Mo1_2 -59.4(2) . . . . ?
B1_1 C3_1 C8_1 Mo1_2 109.4(3) . . . . ?


_chemical_name_systematic        2-Mo2
_chemical_name_common            
{eta6,eta'6-[2,3,6,7,9,10-Me6-9,10-DHDBA]}{Mo(CO)3}2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlGe063_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538792'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AlGe063_AlGe_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: reflections hidden by beamstop
;

_audit_creation_method           'CIF-fill 1.6l (K.Radacki, 2005-26)'
_audit_creation_date             2026-01-15
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C34 H54 B2 Li2 O4'
_chemical_formula_sum            'C34 H54 B2 Li2 O4'
_chemical_formula_weight         562.27
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   8.7241(2)
_cell_length_b                   9.44190(10)
_cell_length_c                   19.9924(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.948(2)
_cell_angle_gamma                90
_cell_volume                     1634.72(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13549
_cell_measurement_theta_min      4.4450
_cell_measurement_theta_max      74.3470

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.44.108a (Rigaku Oxford Diffraction, 2025) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1051
-1 -1 -1 0.0527
0 0 -1 0.0682
-1 -1 1 0.0299
0 -1 0 0.0492
1 1 -1 0.0971
1 -1 1 0.0822
1 0 1 0.0694
1 1 0 0.0946
0 0 1 0.0628
0 1 1 0.0769
0 -1 -1 0.0554
-1 1 1 0.0487
-1 0 1 0.0327
1 -1 -1 0.0827
1 0 -1 0.0824
-1 1 0 0.0711
-1 0 0 0.0562

_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.938
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     15.00  79.00   0.50    4.00    --   61.10-112.00  85.00  128
  2  ω    -81.00 -16.00   0.50    4.00    --  -62.54 112.00 178.00  130
  3  ω    -91.00 -27.00   0.50    4.00    --  -72.80 112.00 178.00  128
  4  ω     28.00  93.00   0.50    4.00    --   74.25-112.00  85.00  130
  5  ω    -93.00 -29.00   0.50    4.00    --  -75.50 112.00 178.00  128
  6  ω     37.00  92.00   0.50    4.00    --   82.97-112.00  85.00  110
  7  ω     46.00  77.00   0.50    4.00    --   30.00  51.00 -49.03   62
  8  ω    -84.00 -53.00   0.50    4.00    --  -38.00 -52.00 111.20   62
  9  ω    -94.00 -62.00   0.50    4.00    --  -46.00 -47.00 142.06   64
 10  ω    -92.00 -61.00   0.50    4.00    --  -46.00 -52.00 -17.51   62
 11  ω   -105.00 -73.00   0.50    4.00    --  -58.00 -51.00  96.36   64
 12  ω     19.00  87.00   0.50    4.00    --   61.10-125.00 -90.00  136
 13  ω   -113.00 -82.00   0.50    4.00    --  -66.00 -48.00 132.57   62
 14  ω   -114.00 -82.00   0.50    4.00    --  -66.00 -46.00 -73.14   64
 15  ω   -115.00 -85.00   0.50    4.00    --  -70.00 -58.00  14.38   60
 16  ω   -118.00 -86.00   0.50    4.00    --  -70.00 -46.00 -28.73   64
 17  ω   -119.00 -84.00   0.50    4.00    --  -70.00 -40.00-107.46   70
 18  ω   -114.00 -86.00   0.50    4.00    --  -70.00 -60.00  91.85   56
 19  ω   -121.00 -52.00   0.50    4.00    --  -72.80 -15.00  30.00  138
 20  ω   -121.00 -52.00   0.50    4.00    --  -72.80 -15.00  30.00  138
 21  ω   -123.00 -88.00   0.50    4.00    --  -74.00 -41.00 -91.28   70
 22  ω   -122.00 -89.00   0.50    4.00    --  -74.00 -45.00-128.17   66
 23  ω   -123.00 -88.00   0.50    4.00    --  -74.00 -40.00-159.05   70
 24  ω     28.00 100.00   0.50    4.00    --   74.55-125.00  60.00  144
 25  ω     34.00  80.00   0.50    4.00    --   74.55 -95.00   0.00   92
 26  ω     34.00  80.00   0.50    4.00    --   74.55 -95.00 -60.00   92
 27  ω   -100.00 -29.00   0.50    4.00    --  -75.50 125.00 -30.00  142
 28  ω   -124.00 -55.00   0.50    4.00    --  -75.50 -15.00 -60.00  138
 29  ω   -100.00 -29.00   0.50    4.00    --  -75.50 125.00-180.00  142
 30  ω   -128.00 -91.00   0.50    4.00    --  -78.00 -35.00-141.86   74
 31  ω   -126.00 -95.00   0.50    4.00    --  -78.76 -49.00 177.72   62
 32  ω   -127.00 -93.00   0.50    4.00    --  -78.76 -43.00-112.24   68
 33  ω   -125.00 -94.00   0.50    4.00    --  -78.76 -52.00 -45.98   62
 34  ω   -128.00 -93.00   0.50    4.00    --  -78.76 -41.00  38.67   70
 35  ω    -97.00 -32.00   0.50    4.00    --  -78.76 114.00 -94.58  130
 36  ω   -127.00 -93.00   0.50    4.00    --  -78.76 -43.00 -48.75   68
 37  ω    -98.00 -32.00   0.50    4.00    --  -78.76 118.00 118.89  132
 38  ω   -125.00 -93.00   0.50    4.00    --  -78.76 -53.00-165.46   64
 39  ω   -128.00 -93.00   0.50    4.00    --  -78.76 -41.00 114.63   70
 40  ω   -125.00 -94.00   0.50    4.00    --  -78.76 -52.00 -58.03   62
 41  ω   -128.00 -93.00   0.50    4.00    --  -78.76 -41.00  76.09   70
 42  ω     42.00  89.00   0.50    4.00    --   82.97 -95.00-120.00   94
 43  ω     42.00  89.00   0.50    4.00    --   82.97 -95.00 120.00   94
 44  ω     42.00  89.00   0.50    4.00    --   82.97 -95.00 -30.00   94
 45  ω     36.00 101.00   0.50    4.00    --   82.97-125.00  90.00  130
 46  ω     36.00 101.00   0.50    4.00    --   82.97-125.00-120.00  130
 47  ω     60.00 101.00   0.50    4.00    --   82.97-125.00-150.00   82
 48  ω     75.00 101.00   0.50    4.00    --   82.97-125.00-180.00   52
 49  ω     36.00  63.00   0.50    4.00    --   82.97-125.00-180.00   54
 50  ω     62.00  89.00   0.50    4.00    --   82.97 -95.00 -90.00   54
 51  ω     73.00 101.00   0.50    4.00    --   82.97-125.00 120.00   56
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0776960000
_diffrn_orient_matrix_UB_12      0.0890191000
_diffrn_orient_matrix_UB_13      0.0510631000
_diffrn_orient_matrix_UB_21      -0.1260701000
_diffrn_orient_matrix_UB_22      0.0457882000
_diffrn_orient_matrix_UB_23      -0.0565096000
_diffrn_orient_matrix_UB_31      -0.0983446000
_diffrn_orient_matrix_UB_32      -0.1288877000
_diffrn_orient_matrix_UB_33      0.0151817000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            28754
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.456
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3100
_reflns_number_gt                2671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))
;
_computing_cell_refinement       'CrysAlisPro 1.171.44.108a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.108a (Rigaku OD, 2025)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 The data was twinned (ca. 10%) but could not by satisfyingly solved as such, 
hence the high wR2 value. Some reflections were removed from refinement as outliers: 
(1 4 10), (1 3 5), (0 1 1), (-4 0 8) and (-6 0 12). 
The two Li-bound THF molecules were both modelled as twofold disordered in a 39:61 ratio. 
ADPs within the Li(THF)2 fragment were restrained to similarity using SIMU 0.01.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1307P)²+1.1970P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3100
_refine_ls_number_parameters     284
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2148
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.070
_geom_special_details            
;
 
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.5968(2) 0.1946(2) 0.55504(11) 0.0296(5) Uani 1 1 d . . . . .
H1A_1 H 0.676069 0.202887 0.594004 0.044 Uiso 1 1 calc R U . . .
H1B_1 H 0.637808 0.139743 0.519572 0.044 Uiso 1 1 calc R U . . .
H1C_1 H 0.505975 0.146478 0.568616 0.044 Uiso 1 1 calc R U . . .
B1_1 B 0.5483(3) 0.3510(3) 0.52687(12) 0.0251(5) Uani 1 1 d . . . . .
Li1_1 Li 0.3429(4) 0.5036(4) 0.55574(19) 0.0294(8) Uani 1 1 d . U . . .
C2_1 C 0.4285(2) 0.3720(2) 0.46523(11) 0.0238(5) Uani 1 1 d . . . . .
C3_1 C 0.3563(2) 0.2536(2) 0.42897(11) 0.0246(5) Uani 1 1 d . . . . .
H3_1 H 0.386656 0.161351 0.444247 0.029 Uiso 1 1 calc R U . . .
C4_1 C 0.2469(2) 0.2638(2) 0.37408(11) 0.0264(5) Uani 1 1 d . . . . .
C5_1 C 0.1981(2) 0.4024(2) 0.34999(11) 0.0270(5) Uani 1 1 d . . . . .
C6_1 C 0.2654(2) 0.5190(2) 0.38236(11) 0.0256(5) Uani 1 1 d . . . . .
H6_1 H 0.233117 0.609609 0.365518 0.031 Uiso 1 1 calc R U . . .
C7_1 C 0.3814(2) 0.5138(2) 0.43994(10) 0.0239(5) Uani 1 1 d . . . . .
C8_1 C 0.1780(3) 0.1328(3) 0.33898(13) 0.0341(6) Uani 1 1 d . . . . .
H8A_1 H 0.066377 0.131235 0.341226 0.051 Uiso 1 1 calc R U . . .
H8B_1 H 0.225309 0.048326 0.361229 0.051 Uiso 1 1 calc R U . . .
H8C_1 H 0.197443 0.133912 0.291729 0.051 Uiso 1 1 calc R U . . .
C9_1 C 0.0747(3) 0.4189(3) 0.29114(12) 0.0358(6) Uani 1 1 d . . . . .
H9A_1 H 0.062186 0.519514 0.279627 0.054 Uiso 1 1 calc R U . . .
H9B_1 H -0.023083 0.381290 0.303088 0.054 Uiso 1 1 calc R U . . .
H9C_1 H 0.104546 0.366836 0.252340 0.054 Uiso 1 1 calc R U . . .
O1_2 O 0.320(4) 0.614(3) 0.6362(17) 0.0301(18) Uani 0.395(7) 1 d . U P A 1
C2_2 C 0.277(3) 0.758(2) 0.6292(16) 0.0322(19) Uani 0.395(7) 1 d . U P A 1
H2A_2 H 0.165196 0.766395 0.612901 0.039 Uiso 0.395(7) 1 calc R U P A 1
H2B_2 H 0.336208 0.806064 0.596670 0.039 Uiso 0.395(7) 1 calc R U P A 1
C3_2 C 0.3144(11) 0.8275(10) 0.7035(5) 0.0378(16) Uani 0.395(7) 1 d . U P A 1
H3A_2 H 0.344227 0.928354 0.700871 0.045 Uiso 0.395(7) 1 calc R U P A 1
H3B_2 H 0.225292 0.819427 0.729601 0.045 Uiso 0.395(7) 1 calc R U P A 1
C4_2 C 0.4495(10) 0.7368(8) 0.7338(4) 0.0358(14) Uani 0.395(7) 1 d . U P A 1
H4A_2 H 0.548546 0.769240 0.719641 0.043 Uiso 0.395(7) 1 calc R U P A 1
H4B_2 H 0.457779 0.734311 0.783632 0.043 Uiso 0.395(7) 1 calc R U P A 1
C5_2 C 0.405(3) 0.610(2) 0.7060(13) 0.0331(19) Uani 0.395(7) 1 d . U P A 1
H5A_2 H 0.337865 0.562495 0.735835 0.040 Uiso 0.395(7) 1 calc R U P A 1
H5B_2 H 0.497911 0.550211 0.705210 0.040 Uiso 0.395(7) 1 calc R U P A 1
O1_21 O 0.312(3) 0.626(2) 0.6392(11) 0.0308(16) Uani 0.605(7) 1 d . U P A 2
C2_21 C 0.284(2) 0.7775(14) 0.6306(10) 0.0334(16) Uani 0.605(7) 1 d . U P A 2
H2A_21 H 0.322233 0.811200 0.588679 0.040 Uiso 0.605(7) 1 calc R U P A 2
H2B_21 H 0.172473 0.797819 0.627846 0.040 Uiso 0.605(7) 1 calc R U P A 2
C3_21 C 0.3667(7) 0.8475(6) 0.6885(3) 0.0353(11) Uani 0.605(7) 1 d . U P A 2
H3A_21 H 0.308733 0.930700 0.702127 0.042 Uiso 0.605(7) 1 calc R U P A 2
H3B_21 H 0.470562 0.878290 0.679292 0.042 Uiso 0.605(7) 1 calc R U P A 2
C4_21 C 0.3775(7) 0.7325(5) 0.7424(2) 0.0371(10) Uani 0.605(7) 1 d . U P A 2
H4A_21 H 0.280646 0.726022 0.763391 0.044 Uiso 0.605(7) 1 calc R U P A 2
H4B_21 H 0.464687 0.750356 0.777847 0.044 Uiso 0.605(7) 1 calc R U P A 2
C5_21 C 0.406(2) 0.5912(13) 0.7005(8) 0.0322(15) Uani 0.605(7) 1 d . U P A 2
H5A_21 H 0.515583 0.578970 0.694008 0.039 Uiso 0.605(7) 1 calc R U P A 2
H5B_21 H 0.368102 0.505297 0.721820 0.039 Uiso 0.605(7) 1 calc R U P A 2
O1_3 O 0.150(4) 0.396(3) 0.5658(19) 0.0292(18) Uani 0.395(7) 1 d . U P A 1
C2_3 C 0.1576(19) 0.3025(16) 0.6227(10) 0.0320(19) Uani 0.395(7) 1 d . U P A 1
H2A_3 H 0.070337 0.318482 0.649167 0.038 Uiso 0.395(7) 1 calc R U P A 1
H2B_3 H 0.256167 0.313448 0.652463 0.038 Uiso 0.395(7) 1 calc R U P A 1
C3_3 C 0.1456(11) 0.1436(8) 0.5848(4) 0.0401(15) Uani 0.395(7) 1 d . U P A 1
H3A_3 H 0.248208 0.109238 0.575735 0.048 Uiso 0.395(7) 1 calc R U P A 1
H3B_3 H 0.097426 0.072378 0.612064 0.048 Uiso 0.395(7) 1 calc R U P A 1
C4_3 C 0.040(3) 0.179(3) 0.5182(12) 0.0319(19) Uani 0.395(7) 1 d . U P A 1
H4A_3 H 0.081137 0.135301 0.479090 0.038 Uiso 0.395(7) 1 calc R U P A 1
H4B_3 H -0.066188 0.142875 0.520206 0.038 Uiso 0.395(7) 1 calc R U P A 1
C5_3 C 0.039(6) 0.340(4) 0.512(2) 0.029(2) Uani 0.395(7) 1 d . U P A 1
H5A_3 H 0.067768 0.368648 0.467726 0.034 Uiso 0.395(7) 1 calc R U P A 1
H5B_3 H -0.065369 0.377432 0.516499 0.034 Uiso 0.395(7) 1 calc R U P A 1
O1_31 O 0.160(2) 0.3816(18) 0.5649(13) 0.0294(15) Uani 0.605(7) 1 d . U P A 2
C2_31 C 0.1816(12) 0.2804(11) 0.6185(7) 0.0366(16) Uani 0.605(7) 1 d . U P A 2
H2A_31 H 0.159630 0.324606 0.661235 0.044 Uiso 0.605(7) 1 calc R U P A 2
H2B_31 H 0.289952 0.246855 0.624366 0.044 Uiso 0.605(7) 1 calc R U P A 2
C3_31 C 0.0776(7) 0.1620(5) 0.6018(2) 0.0361(10) Uani 0.605(7) 1 d . U P A 2
H3A_31 H -0.018866 0.173171 0.622750 0.043 Uiso 0.605(7) 1 calc R U P A 2
H3B_31 H 0.127031 0.071142 0.616659 0.043 Uiso 0.605(7) 1 calc R U P A 2
C4_31 C 0.046(2) 0.1691(19) 0.5262(7) 0.0325(16) Uani 0.605(7) 1 d . U P A 2
H4A_31 H -0.053057 0.123381 0.509263 0.039 Uiso 0.605(7) 1 calc R U P A 2
H4B_31 H 0.130535 0.125316 0.504379 0.039 Uiso 0.605(7) 1 calc R U P A 2
C5_31 C 0.040(4) 0.328(2) 0.5158(13) 0.0281(17) Uani 0.605(7) 1 d . U P A 2
H5A_31 H 0.060205 0.353299 0.469587 0.034 Uiso 0.605(7) 1 calc R U P A 2
H5B_31 H -0.062064 0.366422 0.523583 0.034 Uiso 0.605(7) 1 calc R U P A 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 B1_1 1.619(3) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
B1_1 C2_1 1.529(3) . ?
B1_1 C7_1 1.532(3) 3_666 ?
B1_1 Li1_1 2.423(4) . ?
B1_1 Li1_1 2.427(5) 3_666 ?
Li1_1 O1_2 1.95(3) . ?
Li1_1 O1_31 2.00(2) . ?
Li1_1 O1_3 2.00(3) . ?
Li1_1 O1_21 2.073(19) . ?
Li1_1 C7_1 2.381(4) . ?
Li1_1 C2_1 2.388(4) . ?
Li1_1 C2_1 2.394(4) 3_666 ?
Li1_1 C7_1 2.402(4) 3_666 ?
C2_1 C3_1 1.436(3) . ?
C2_1 C7_1 1.472(3) . ?
C3_1 C4_1 1.368(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.441(3) . ?
C4_1 C8_1 1.511(3) . ?
C5_1 C6_1 1.372(3) . ?
C5_1 C9_1 1.504(3) . ?
C6_1 C7_1 1.439(3) . ?
C6_1 H6_1 0.9500 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
O1_2 C2_2 1.42(3) . ?
O1_2 C5_2 1.50(5) . ?
C2_2 C3_2 1.62(3) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.522(12) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.36(2) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
O1_21 C5_21 1.43(3) . ?
O1_21 C2_21 1.456(19) . ?
C2_21 C3_21 1.447(18) . ?
C2_21 H2A_21 0.9900 . ?
C2_21 H2B_21 0.9900 . ?
C3_21 C4_21 1.523(8) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3B_21 0.9900 . ?
C4_21 C5_21 1.610(13) . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4B_21 0.9900 . ?
C5_21 H5A_21 0.9900 . ?
C5_21 H5B_21 0.9900 . ?
O1_3 C2_3 1.43(3) . ?
O1_3 C5_3 1.45(5) . ?
C2_3 C3_3 1.678(18) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.56(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.53(4) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
O1_31 C2_31 1.43(2) . ?
O1_31 C5_31 1.44(3) . ?
C2_31 C3_31 1.453(13) . ?
C2_31 H2A_31 0.9900 . ?
C2_31 H2B_31 0.9900 . ?
C3_31 C4_31 1.504(15) . ?
C3_31 H3A_31 0.9900 . ?
C3_31 H3B_31 0.9900 . ?
C4_31 C5_31 1.52(2) . ?
C4_31 H4A_31 0.9900 . ?
C4_31 H4B_31 0.9900 . ?
C5_31 H5A_31 0.9900 . ?
C5_31 H5B_31 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1_1 C1_1 H1A_1 109.5 . . ?
B1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
B1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 B1_1 C7_1 116.11(19) . 3_666 ?
C2_1 B1_1 C1_1 121.52(19) . . ?
C7_1 B1_1 C1_1 122.37(19) 3_666 . ?
C2_1 B1_1 Li1_1 70.25(14) . . ?
C7_1 B1_1 Li1_1 70.74(14) 3_666 . ?
C1_1 B1_1 Li1_1 129.00(18) . . ?
C2_1 B1_1 Li1_1 70.35(14) . 3_666 ?
C7_1 B1_1 Li1_1 69.81(15) 3_666 3_666 ?
C1_1 B1_1 Li1_1 130.22(17) . 3_666 ?
Li1_1 B1_1 Li1_1 100.78(15) . 3_666 ?
O1_2 Li1_1 O1_3 91.0(15) . . ?
O1_31 Li1_1 O1_21 93.7(9) . . ?
O1_2 Li1_1 C7_1 145.4(10) . . ?
O1_31 Li1_1 C7_1 108.8(7) . . ?
O1_3 Li1_1 C7_1 109.8(11) . . ?
O1_21 Li1_1 C7_1 143.7(6) . . ?
O1_2 Li1_1 C2_1 167.7(10) . . ?
O1_31 Li1_1 C2_1 95.6(6) . . ?
O1_3 Li1_1 C2_1 98.9(10) . . ?
O1_21 Li1_1 C2_1 169.2(7) . . ?
C7_1 Li1_1 C2_1 35.96(9) . . ?
O1_2 Li1_1 C2_1 93.0(11) . 3_666 ?
O1_3 Li1_1 C2_1 175.6(11) . 3_666 ?
C7_1 Li1_1 C2_1 65.89(12) . 3_666 ?
C2_1 Li1_1 C2_1 77.25(14) . 3_666 ?
O1_2 Li1_1 C7_1 102.1(10) . 3_666 ?
O1_31 Li1_1 C7_1 140.1(5) . 3_666 ?
O1_3 Li1_1 C7_1 144.4(8) . 3_666 ?
O1_21 Li1_1 C7_1 103.6(6) . 3_666 ?
C7_1 Li1_1 C7_1 77.26(14) . 3_666 ?
C2_1 Li1_1 C7_1 65.68(12) . 3_666 ?
C2_1 Li1_1 C7_1 35.76(9) 3_666 3_666 ?
O1_2 Li1_1 B1_1 131.9(10) . . ?
O1_31 Li1_1 B1_1 107.6(5) . . ?
O1_3 Li1_1 B1_1 112.1(8) . . ?
O1_21 Li1_1 B1_1 134.0(6) . . ?
C7_1 Li1_1 B1_1 66.25(13) . . ?
C2_1 Li1_1 B1_1 37.06(9) . . ?
C2_1 Li1_1 B1_1 66.08(12) 3_666 . ?
C7_1 Li1_1 B1_1 37.02(9) 3_666 . ?
O1_2 Li1_1 B1_1 110.4(10) . 3_666 ?
O1_3 Li1_1 B1_1 139.5(11) . 3_666 ?
C7_1 Li1_1 B1_1 37.13(9) . 3_666 ?
C2_1 Li1_1 B1_1 66.10(13) . 3_666 ?
C2_1 Li1_1 B1_1 36.98(9) 3_666 3_666 ?
C7_1 Li1_1 B1_1 65.86(12) 3_666 3_666 ?
B1_1 Li1_1 B1_1 79.22(15) . 3_666 ?
C3_1 C2_1 C7_1 116.57(19) . . ?
C3_1 C2_1 B1_1 121.44(18) . . ?
C7_1 C2_1 B1_1 121.98(18) . . ?
C3_1 C2_1 Li1_1 128.98(17) . . ?
C7_1 C2_1 Li1_1 71.76(14) . . ?
B1_1 C2_1 Li1_1 72.69(15) . . ?
C3_1 C2_1 Li1_1 128.15(17) . 3_666 ?
C7_1 C2_1 Li1_1 72.39(14) . 3_666 ?
B1_1 C2_1 Li1_1 72.68(15) . 3_666 ?
Li1_1 C2_1 Li1_1 102.75(14) . 3_666 ?
C4_1 C3_1 C2_1 124.83(19) . . ?
C4_1 C3_1 H3_1 117.6 . . ?
C2_1 C3_1 H3_1 117.6 . . ?
C3_1 C4_1 C5_1 118.80(19) . . ?
C3_1 C4_1 C8_1 121.0(2) . . ?
C5_1 C4_1 C8_1 120.2(2) . . ?
C6_1 C5_1 C4_1 118.57(19) . . ?
C6_1 C5_1 C9_1 120.7(2) . . ?
C4_1 C5_1 C9_1 120.73(19) . . ?
C5_1 C6_1 C7_1 124.74(19) . . ?
C5_1 C6_1 H6_1 117.6 . . ?
C7_1 C6_1 H6_1 117.6 . . ?
C6_1 C7_1 C2_1 116.47(18) . . ?
C6_1 C7_1 B1_1 121.63(18) . 3_666 ?
C2_1 C7_1 B1_1 121.90(18) . 3_666 ?
C6_1 C7_1 Li1_1 127.68(17) . . ?
C2_1 C7_1 Li1_1 72.27(15) . . ?
B1_1 C7_1 Li1_1 73.06(15) 3_666 . ?
C6_1 C7_1 Li1_1 129.44(17) . 3_666 ?
C2_1 C7_1 Li1_1 71.86(14) . 3_666 ?
B1_1 C7_1 Li1_1 72.23(14) 3_666 3_666 ?
Li1_1 C7_1 Li1_1 102.74(14) . 3_666 ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C5_1 C9_1 H9A_1 109.5 . . ?
C5_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C5_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C2_2 O1_2 C5_2 102(2) . . ?
C2_2 O1_2 Li1_1 119(2) . . ?
C5_2 O1_2 Li1_1 132(2) . . ?
O1_2 C2_2 C3_2 106(2) . . ?
O1_2 C2_2 H2A_2 110.5 . . ?
C3_2 C2_2 H2A_2 110.5 . . ?
O1_2 C2_2 H2B_2 110.5 . . ?
C3_2 C2_2 H2B_2 110.5 . . ?
H2A_2 C2_2 H2B_2 108.7 . . ?
C4_2 C3_2 C2_2 101.5(12) . . ?
C4_2 C3_2 H3A_2 111.5 . . ?
C2_2 C3_2 H3A_2 111.5 . . ?
C4_2 C3_2 H3B_2 111.5 . . ?
C2_2 C3_2 H3B_2 111.5 . . ?
H3A_2 C3_2 H3B_2 109.3 . . ?
C5_2 C4_2 C3_2 99.4(13) . . ?
C5_2 C4_2 H4A_2 111.9 . . ?
C3_2 C4_2 H4A_2 111.9 . . ?
C5_2 C4_2 H4B_2 111.9 . . ?
C3_2 C4_2 H4B_2 111.9 . . ?
H4A_2 C4_2 H4B_2 109.6 . . ?
C4_2 C5_2 O1_2 116(2) . . ?
C4_2 C5_2 H5A_2 108.2 . . ?
O1_2 C5_2 H5A_2 108.2 . . ?
C4_2 C5_2 H5B_2 108.2 . . ?
O1_2 C5_2 H5B_2 108.2 . . ?
H5A_2 C5_2 H5B_2 107.3 . . ?
C5_21 O1_21 C2_21 113.5(16) . . ?
C5_21 O1_21 Li1_1 116.5(13) . . ?
C2_21 O1_21 Li1_1 119.3(14) . . ?
C3_21 C2_21 O1_21 107.1(14) . . ?
C3_21 C2_21 H2A_21 110.3 . . ?
O1_21 C2_21 H2A_21 110.3 . . ?
C3_21 C2_21 H2B_21 110.3 . . ?
O1_21 C2_21 H2B_21 110.3 . . ?
H2A_21 C2_21 H2B_21 108.5 . . ?
C2_21 C3_21 C4_21 102.8(7) . . ?
C2_21 C3_21 H3A_21 111.2 . . ?
C4_21 C3_21 H3A_21 111.2 . . ?
C2_21 C3_21 H3B_21 111.2 . . ?
C4_21 C3_21 H3B_21 111.2 . . ?
H3A_21 C3_21 H3B_21 109.1 . . ?
C3_21 C4_21 C5_21 102.9(7) . . ?
C3_21 C4_21 H4A_21 111.2 . . ?
C5_21 C4_21 H4A_21 111.2 . . ?
C3_21 C4_21 H4B_21 111.2 . . ?
C5_21 C4_21 H4B_21 111.2 . . ?
H4A_21 C4_21 H4B_21 109.1 . . ?
O1_21 C5_21 C4_21 98.5(13) . . ?
O1_21 C5_21 H5A_21 112.1 . . ?
C4_21 C5_21 H5A_21 112.1 . . ?
O1_21 C5_21 H5B_21 112.1 . . ?
C4_21 C5_21 H5B_21 112.1 . . ?
H5A_21 C5_21 H5B_21 109.7 . . ?
C2_3 O1_3 C5_3 109(2) . . ?
C2_3 O1_3 Li1_1 115.8(19) . . ?
C5_3 O1_3 Li1_1 127(3) . . ?
O1_3 C2_3 C3_3 101.3(15) . . ?
O1_3 C2_3 H2A_3 111.5 . . ?
C3_3 C2_3 H2A_3 111.5 . . ?
O1_3 C2_3 H2B_3 111.5 . . ?
C3_3 C2_3 H2B_3 111.5 . . ?
H2A_3 C2_3 H2B_3 109.3 . . ?
C4_3 C3_3 C2_3 101.1(14) . . ?
C4_3 C3_3 H3A_3 111.6 . . ?
C2_3 C3_3 H3A_3 111.6 . . ?
C4_3 C3_3 H3B_3 111.6 . . ?
C2_3 C3_3 H3B_3 111.6 . . ?
H3A_3 C3_3 H3B_3 109.4 . . ?
C5_3 C4_3 C3_3 106(2) . . ?
C5_3 C4_3 H4A_3 110.5 . . ?
C3_3 C4_3 H4A_3 110.5 . . ?
C5_3 C4_3 H4B_3 110.5 . . ?
C3_3 C4_3 H4B_3 110.5 . . ?
H4A_3 C4_3 H4B_3 108.7 . . ?
O1_3 C5_3 C4_3 108(2) . . ?
O1_3 C5_3 H5A_3 110.1 . . ?
C4_3 C5_3 H5A_3 110.1 . . ?
O1_3 C5_3 H5B_3 110.1 . . ?
C4_3 C5_3 H5B_3 110.1 . . ?
H5A_3 C5_3 H5B_3 108.5 . . ?
C2_31 O1_31 C5_31 107.4(14) . . ?
C2_31 O1_31 Li1_1 114.7(12) . . ?
C5_31 O1_31 Li1_1 131.6(18) . . ?
O1_31 C2_31 C3_31 108.5(10) . . ?
O1_31 C2_31 H2A_31 110.0 . . ?
C3_31 C2_31 H2A_31 110.0 . . ?
O1_31 C2_31 H2B_31 110.0 . . ?
C3_31 C2_31 H2B_31 110.0 . . ?
H2A_31 C2_31 H2B_31 108.4 . . ?
C2_31 C3_31 C4_31 103.3(9) . . ?
C2_31 C3_31 H3A_31 111.1 . . ?
C4_31 C3_31 H3A_31 111.1 . . ?
C2_31 C3_31 H3B_31 111.1 . . ?
C4_31 C3_31 H3B_31 111.1 . . ?
H3A_31 C3_31 H3B_31 109.1 . . ?
C3_31 C4_31 C5_31 100.4(13) . . ?
C3_31 C4_31 H4A_31 111.7 . . ?
C5_31 C4_31 H4A_31 111.7 . . ?
C3_31 C4_31 H4B_31 111.7 . . ?
C5_31 C4_31 H4B_31 111.7 . . ?
H4A_31 C4_31 H4B_31 109.5 . . ?
O1_31 C5_31 C4_31 104.0(16) . . ?
O1_31 C5_31 H5A_31 110.9 . . ?
C4_31 C5_31 H5A_31 110.9 . . ?
O1_31 C5_31 H5B_31 110.9 . . ?
C4_31 C5_31 H5B_31 110.9 . . ?
H5A_31 C5_31 H5B_31 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7_1 B1_1 C2_1 C3_1 178.91(18) 3_666 . . . ?
C1_1 B1_1 C2_1 C3_1 -1.2(3) . . . . ?
Li1_1 B1_1 C2_1 C3_1 -125.6(2) . . . . ?
Li1_1 B1_1 C2_1 C3_1 124.6(2) 3_666 . . . ?
C7_1 B1_1 C2_1 C7_1 -1.0(3) 3_666 . . . ?
C1_1 B1_1 C2_1 C7_1 178.82(19) . . . . ?
Li1_1 B1_1 C2_1 C7_1 54.5(2) . . . . ?
Li1_1 B1_1 C2_1 C7_1 -55.4(2) 3_666 . . . ?
C7_1 B1_1 C2_1 Li1_1 -55.51(19) 3_666 . . . ?
C1_1 B1_1 C2_1 Li1_1 124.3(2) . . . . ?
Li1_1 B1_1 C2_1 Li1_1 -109.84(13) 3_666 . . . ?
C7_1 B1_1 C2_1 Li1_1 54.32(19) 3_666 . . 3_666 ?
C1_1 B1_1 C2_1 Li1_1 -125.8(2) . . . 3_666 ?
Li1_1 B1_1 C2_1 Li1_1 109.84(13) . . . 3_666 ?
C7_1 C2_1 C3_1 C4_1 -1.0(3) . . . . ?
B1_1 C2_1 C3_1 C4_1 179.1(2) . . . . ?
Li1_1 C2_1 C3_1 C4_1 86.4(3) . . . . ?
Li1_1 C2_1 C3_1 C4_1 -88.8(3) 3_666 . . . ?
C2_1 C3_1 C4_1 C5_1 -0.3(3) . . . . ?
C2_1 C3_1 C4_1 C8_1 179.70(19) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.2(3) . . . . ?
C8_1 C4_1 C5_1 C6_1 -178.8(2) . . . . ?
C3_1 C4_1 C5_1 C9_1 -178.1(2) . . . . ?
C8_1 C4_1 C5_1 C9_1 1.9(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.9(3) . . . . ?
C9_1 C5_1 C6_1 C7_1 178.4(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.4(3) . . . . ?
C5_1 C6_1 C7_1 B1_1 179.7(2) . . . 3_666 ?
C5_1 C6_1 C7_1 Li1_1 -87.8(3) . . . . ?
C5_1 C6_1 C7_1 Li1_1 87.3(3) . . . 3_666 ?
C3_1 C2_1 C7_1 C6_1 1.3(3) . . . . ?
B1_1 C2_1 C7_1 C6_1 -178.80(18) . . . . ?
Li1_1 C2_1 C7_1 C6_1 -123.9(2) . . . . ?
Li1_1 C2_1 C7_1 C6_1 125.7(2) 3_666 . . . ?
C3_1 C2_1 C7_1 B1_1 -178.85(18) . . . 3_666 ?
B1_1 C2_1 C7_1 B1_1 1.1(3) . . . 3_666 ?
Li1_1 C2_1 C7_1 B1_1 56.0(2) . . . 3_666 ?
Li1_1 C2_1 C7_1 B1_1 -54.4(2) 3_666 . . 3_666 ?
C3_1 C2_1 C7_1 Li1_1 125.2(2) . . . . ?
B1_1 C2_1 C7_1 Li1_1 -54.9(2) . . . . ?
Li1_1 C2_1 C7_1 Li1_1 -110.39(13) 3_666 . . . ?
C3_1 C2_1 C7_1 Li1_1 -124.5(2) . . . 3_666 ?
B1_1 C2_1 C7_1 Li1_1 55.5(2) . . . 3_666 ?
Li1_1 C2_1 C7_1 Li1_1 110.39(13) . . . 3_666 ?
C5_2 O1_2 C2_2 C3_2 -10(3) . . . . ?
Li1_1 O1_2 C2_2 C3_2 -164.6(19) . . . . ?
O1_2 C2_2 C3_2 C4_2 29(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -36.1(18) . . . . ?
C3_2 C4_2 C5_2 O1_2 35(3) . . . . ?
C2_2 O1_2 C5_2 C4_2 -16(4) . . . . ?
Li1_1 O1_2 C5_2 C4_2 134(3) . . . . ?
C5_21 O1_21 C2_21 C3_21 1(2) . . . . ?
Li1_1 O1_21 C2_21 C3_21 -141.8(13) . . . . ?
O1_21 C2_21 C3_21 C4_21 -25.2(16) . . . . ?
C2_21 C3_21 C4_21 C5_21 37.6(12) . . . . ?
C2_21 O1_21 C5_21 C4_21 21(2) . . . . ?
Li1_1 O1_21 C5_21 C4_21 165.7(11) . . . . ?
C3_21 C4_21 C5_21 O1_21 -35.4(16) . . . . ?
C5_3 O1_3 C2_3 C3_3 39(3) . . . . ?
Li1_1 O1_3 C2_3 C3_3 -112.1(16) . . . . ?
O1_3 C2_3 C3_3 C4_3 -32.5(18) . . . . ?
C2_3 C3_3 C4_3 C5_3 15(3) . . . . ?
C2_3 O1_3 C5_3 C4_3 -31(4) . . . . ?
Li1_1 O1_3 C5_3 C4_3 116(3) . . . . ?
C3_3 C4_3 C5_3 O1_3 7(4) . . . . ?
C5_31 O1_31 C2_31 C3_31 1.3(18) . . . . ?
Li1_1 O1_31 C2_31 C3_31 -154.0(10) . . . . ?
O1_31 C2_31 C3_31 C4_31 23.5(13) . . . . ?
C2_31 C3_31 C4_31 C5_31 -37.4(16) . . . . ?
C2_31 O1_31 C5_31 C4_31 -25(2) . . . . ?
Li1_1 O1_31 C5_31 C4_31 124.1(15) . . . . ?
C3_31 C4_31 C5_31 O1_31 39(2) . . . . ?


_chemical_name_systematic        3
_chemical_name_common            
{mu-eta6,eta6-[2,3,6,7,9,10-Me6-9,10-DBA]}{Li(thf)2}2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlGe033_AlGe_a
_database_code_depnum_ccdc_archive 'CCDC 2538794'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_AlGe033_AlGe_a      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
RESPONSE: due to disorder
;

_audit_creation_method           'CIF-fill 1.6l (K.Radacki, 2005-26)'
_audit_creation_date             2026-01-15
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C48 H70 B2 Cr2 Li2 O12'
_chemical_formula_sum            'C48 H70 B2 Cr2 Li2 O12'
_chemical_formula_weight         978.54
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   41.931(2)
_cell_length_b                   10.3833(5)
_cell_length_c                   23.8066(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.726(4)
_cell_angle_gamma                90
_cell_volume                     10024.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    140298
_cell_measurement_theta_min      3.2390
_cell_measurement_theta_max      74.9960

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.1270
0 0 -1 0.1641
0 0 1 0.1222
1 -1 1 0.1252
1 -1 0 0.1160
1 0 -1 0.1555
-1 0 1 0.1071
-1 -1 1 0.0988
1 1 -1 0.1173
0 -1 0 0.1063
0 1 0 0.1206
1 -1 -1 0.1088
-1 -1 0 0.0967
1 1 0 0.1149
-1 1 1 0.1106
0 1 1 0.1091
-1 -1 -1 0.0983
-1 0 0 0.0351
1 0 0 0.1247

_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.564
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     19.00  67.00   0.50    1.02    --   60.01 -98.00   8.00   96
  2  ω    -68.00 -21.00   0.50    1.02    --  -61.71  98.00 115.00   94
  3  ω    -78.00 -31.00   0.50    1.02    --  -71.77  98.00 115.00   94
  4  ω     33.00  80.00   0.50    1.02    --   73.47 -98.00   8.00   94
  5  ω    -83.00 -35.00   0.50    1.02    --  -76.37  98.00 115.00   96
  6  ω     39.00  87.00   0.50    1.02    --   80.30 -98.00   8.00   96
  7  ω    -12.00  14.00   0.50    1.02    --  -14.00  85.00 164.07   52
  8  ω    -88.00 -58.00   0.50    1.02    --  -42.00 -51.00 -52.53   60
  9  ω     58.00  88.00   0.50    1.02    --   42.00  52.00 -36.98   60
 10  ω    -93.00 -62.00   0.50    1.02    --  -46.00 -49.00-109.51   62
 11  ω   -105.00 -74.00   0.50    1.02    --  -58.00 -50.00-168.12   62
 12  ω   -105.00 -74.00   0.50    1.02    --  -58.00 -49.00 120.04   62
 13  ω     19.00  65.00   0.50    1.02    --   60.01 -95.00-180.00   92
 14  ω   -110.00 -77.00   0.50    1.02    --  -62.00 -45.00 154.07   66
 15  ω   -108.00 -77.00   0.50    1.02    --  -62.00 -52.00-125.81   62
 16  ω   -113.00 -82.00   0.50    1.02    --  -66.00 -48.00  95.85   62
 17  ω   -111.00 -83.00   0.50    1.02    --  -66.00 -56.00  42.64   56
 18  ω   -119.00 -88.00   0.50    1.02    --  -74.00 -58.00  81.55   62
 19  ω   -119.00 -89.00   0.50    1.02    --  -74.00 -56.00 -38.98   60
 20  ω   -119.00 -89.00   0.50    1.02    --  -74.00 -55.00  20.24   60
 21  ω   -121.00 -91.00   0.50    1.02    --  -78.00 -62.00 176.50   60
 22  ω    -92.00 -36.00   0.50    1.02    --  -79.50 109.00  98.70  112
 23  ω   -123.00 -93.00   0.50    1.02    --  -79.50 -60.00 -47.42   60
 24  ω   -123.00 -93.00   0.50    1.02    --  -79.50 -61.00 128.00   60
 25  ω    -97.00 -35.00   0.50    1.02    --  -79.50 116.00-146.02  124
 26  ω    -97.00 -36.00   0.50    1.02    --  -79.50 115.00 -12.42  122
 27  ω    -98.00 -35.00   0.50    1.02    --  -79.50 118.00 130.29  126
 28  ω   -102.00 -34.00   0.50    1.02    --  -79.50 131.00 -24.92  136
 29  ω    -97.00 -36.00   0.50    1.02    --  -79.50 114.00-118.48  122
 30  ω    -97.00 -35.00   0.50    1.02    --  -79.50 117.00  -8.66  124
 31  ω   -123.00 -93.00   0.50    1.02    --  -79.50 -62.00-141.67   60
 32  ω    -97.00 -36.00   0.50    1.02    --  -79.50 114.00 -84.28  122
 33  ω   -123.00 -94.00   0.50    1.02    --  -79.50-119.00 126.20   58
 34  ω    -77.00 -42.00   0.50    1.02    --  -79.50  84.00 -46.07   70
 35  ω   -126.00 -96.00   0.50    1.02    --  -79.50 -49.00 133.75   60
 36  ω   -124.00 -94.00   0.50    1.02    --  -79.50 -57.00  88.85   60
 37  ω   -102.00 -34.00   0.50    1.02    --  -79.50 131.00-107.32  136
 38  ω    -97.00 -71.00   0.50    1.02    --  -79.50 116.00  40.23   52
 39  ω    -97.00 -53.00   0.50    1.02    --  -79.50 114.00 119.49   88
 40  ω    -96.00 -49.00   0.50    1.02    --  -79.50 114.00  15.01   94
 41  ω    -97.00 -70.00   0.50    1.02    --  -79.50 114.00  78.00   54
 42  ω    -97.00 -70.00   0.50    1.02    --  -79.50 114.00  31.98   54
 43  ω    -96.00 -36.00   0.50    1.02    --  -79.50 114.00 153.93  120
 44  ω    -71.00 -46.00   0.50    1.02    --  -79.50 116.00  17.84   50
 45  ω    -65.00 -39.00   0.50    1.02    --  -79.50 114.00  31.98   52
 46  ω    -85.00 -59.00   0.50    1.02    --  -79.50 107.00 -27.62   52
 47  ω    -64.00 -37.00   0.50    1.02    --  -79.50 131.00  56.35   54
 48  ω   -126.00-101.00   0.50    1.02    --  -79.50 -49.00 -70.12   50
 49  ω   -121.00 -96.00   0.50    1.02    --  -79.50 -65.00-155.11   50
 50  ω    -93.00 -67.00   0.50    1.02    --  -79.50 117.00  41.51   52
 51  ω    -60.00 -35.00   0.50    1.02    --  -79.50 124.00  87.48   50
 52  ω   -125.00-100.00   0.50    1.02    --  -79.50 -54.00 155.20   50
 53  ω   -100.00 -74.00   0.50    1.02    --  -79.50 124.00  87.48   52
 54  ω    -61.00 -35.00   0.50    1.02    --  -79.50 125.00 -39.38   52
 55  ω    -97.00 -71.00   0.50    1.02    --  -79.50 114.00 -27.45   52
 56  ω    -91.00 -65.00   0.50    1.02    --  -79.50 118.00  67.25   52
 57  ω     89.00 128.00   0.50    1.02    --   80.30  15.00  30.00   78
 58  ω     90.00 122.00   0.50    1.02    --   80.30  15.00-150.00   64
 59  ω     56.00  82.00   0.50    1.02    --   80.30  15.00  30.00   52
 60  ω     41.00  66.00   0.50    1.02    --   80.30-112.00  30.00   50
 61  ω     42.00  89.00   0.50    1.02    --   80.30-112.00 -60.00   94
 62  ω     40.00  65.00   0.50    1.02    --   80.30 -95.00  60.00   50
 63  ω     49.00  75.00   0.50    1.02    --   80.30-112.00  90.00   52
 64  ω     39.00  64.00   0.50    1.02    --   80.30-112.00 150.00   50
 65  ω     62.00  88.00   0.50    1.02    --   80.30  15.00-150.00   52
 66  ω     40.00  66.00   0.50    1.02    --   80.30 -95.00-120.00   52
 67  ω    101.00 126.00   0.50    1.02    --   80.30  15.00   0.00   50
 68  ω     39.00  73.00   0.50    1.02    --   80.30-112.00 -90.00   68
 69  ω     45.00  74.00   0.50    1.02    --   80.30 -95.00 -60.00   58
 70  ω     96.00 127.00   0.50    1.02    --   80.30  15.00  90.00   62
 71  ω     69.00  95.00   0.50    1.02    --   80.30  15.00  90.00   52
 72  ω     75.00 112.00   0.50    1.02    --   80.30  15.00 150.00   74
 73  ω     40.00  84.00   0.50    1.02    --   80.30-112.00 120.00   88
 74  ω     87.00 124.00   0.50    1.02    --   80.30  15.00 -30.00   74
 75  ω     46.00  92.00   0.50    1.02    --   80.30-112.00   0.00   92
 76  ω     44.00  78.00   0.50    1.02    --   80.30 -95.00 150.00   68
 77  ω     75.00 127.00   0.50    1.02    --   80.30  15.00 120.00  104
 78  ω     41.00  67.00   0.50    1.02    --   80.30-112.00 -30.00   52
 79  ω     93.00 126.00   0.50    1.02    --   80.30  15.00 -90.00   66
 80  ω     40.00  65.00   0.50    1.02    --   80.30-112.00-180.00   50
 81  ω     44.00  70.00   0.50    1.02    --   80.30 -95.00 120.00   52
 82  ω     40.00  68.00   0.50    1.02    --   80.30 -95.00  90.00   56
 83  ω     40.00  65.00   0.50    1.02    --   80.30 -95.00  30.00   50
 84  ω     40.00  66.00   0.50    1.02    --   80.30 -95.00-180.00   52
 85  ω     97.00 127.00   0.50    1.02    --   80.30  15.00 -60.00   60
 86  ω     80.00 123.00   0.50    1.02    --   80.30  15.00-120.00   86
 87  ω     38.00  98.00   0.50    1.02    --   82.00-116.00 -75.40  120
 88  ω     44.00  82.00   0.50    1.02    --   83.50 -93.00-171.55   76
 89  ω     43.00  93.00   0.50    1.02    --   83.50-101.00-134.80  100
 90  ω     42.00  91.00   0.50    1.02    --   83.50 -99.00  44.93   98
 91  ω     47.00  92.00   0.50    1.02    --   83.50-102.00   1.26   90
 92  ω     55.00  83.00   0.50    1.02    --   83.50 -95.00  42.09   56
 93  ω     99.00 127.00   0.50    1.02    --   83.50  43.00-150.19   56
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0168788000
_diffrn_orient_matrix_UB_12      -0.0927209000
_diffrn_orient_matrix_UB_13      0.0339902000
_diffrn_orient_matrix_UB_21      -0.0315428000
_diffrn_orient_matrix_UB_22      0.0027589000
_diffrn_orient_matrix_UB_23      -0.0501699000
_diffrn_orient_matrix_UB_31      0.0127683000
_diffrn_orient_matrix_UB_32      -0.1157955000
_diffrn_orient_matrix_UB_33      -0.0283832000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            281208
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.269
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19053
_reflns_number_gt                17405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
The asymmetric unit contains two crystallographically distinct molecules of the complex. 
One CO ligand of the 2nd molecule was modelled as twofold disordered (RESI 21/22 CO) in a 1:1 ratio. All 12 Li-bound THF molecules were modelled as disordered using a total of 13 FVAR in the following ratios:
Molecule 1 at Li1: (RESI 5/51 THF) 61:39, (RESI 6/61 THF) 50:50, (RESI 7/71 THF) 65:35
Molecule 1 at Li2: (RESI 8/81 THF) 69:31, (RESI 9/91 THF) 58:42, (RESI 10/110 THF) 77:33
Molecule 1 at Li1: (RESI 11/111 THF) 65:35, (RESI 12/112 THF) 63:33, (RESI 13/113/213 THF) 50:38:12
Molecule 2 at Li2: (RESI 14/114 THF) 61:39, (RESI 15/115/215 THF) 44:36:20, (RESI 16/116 THF) 54:46
ADPs within the THF disorders were restrained to similarity with SIMU 0.01, 1,2- and 1,3-distances with SAME.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0605P)²+4.4590P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19053
_refine_ls_number_parameters     1863
_refine_ls_number_restraints     5497
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.046
_geom_special_details            
;
 
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1_1 Li 0.56155(8) 0.4040(3) 1.18371(13) 0.0323(6) Uani 1 1 d . . . . .
Li2_1 Li 0.68370(9) 0.4679(4) 0.78242(17) 0.0472(9) Uani 1 1 d . . . . .
Cr1_1 Cr 0.62983(2) 0.53593(2) 1.06649(2) 0.02113(7) Uani 1 1 d . . . . .
Cr2_1 Cr 0.61688(2) 0.55914(2) 0.91313(2) 0.02233(7) Uani 1 1 d . . . . .
O1_1 O 0.58607(3) 0.39510(12) 1.12616(6) 0.0360(3) Uani 1 1 d . . . . .
C1_1 C 0.60333(4) 0.45359(15) 1.10241(8) 0.0261(4) Uani 1 1 d . . . . .
O2_1 O 0.63803(4) 0.75448(13) 1.15065(6) 0.0417(3) Uani 1 1 d . . . . .
C2_1 C 0.63466(4) 0.66961(16) 1.11729(8) 0.0287(4) Uani 1 1 d . . . . .
O3_1 O 0.68592(3) 0.40770(14) 1.15070(6) 0.0433(3) Uani 1 1 d . . . . .
C3_1 C 0.66429(5) 0.45837(17) 1.11714(8) 0.0303(4) Uani 1 1 d . . . . .
O4_1 O 0.55973(4) 0.45190(15) 0.82391(7) 0.0466(4) Uani 1 1 d . . . . .
C4_1 C 0.58182(5) 0.49527(18) 0.85947(8) 0.0317(4) Uani 1 1 d . . . . .
O5_1 O 0.61359(4) 0.80334(15) 0.84559(7) 0.0536(4) Uani 1 1 d . . . . .
C5_1 C 0.61461(5) 0.70765(19) 0.87234(8) 0.0352(4) Uani 1 1 d . . . . .
O6_1 O 0.65769(4) 0.45700(17) 0.83794(7) 0.0532(4) Uani 1 1 d . . . . .
C6_1 C 0.64178(5) 0.49693(19) 0.86908(8) 0.0336(4) Uani 1 1 d . . . . .
Li1_2 Li 0.81750(9) 0.5772(3) 0.68485(15) 0.0386(7) Uani 1 1 d . . . . .
Li2_2 Li 0.92850(9) 0.5364(3) 0.29567(15) 0.0379(7) Uani 1 1 d . . . . .
Cr1_2 Cr 0.88859(2) 0.45867(2) 0.56901(2) 0.02264(7) Uani 1 1 d . . . . .
Cr2_2 Cr 0.85767(2) 0.44969(3) 0.41499(2) 0.02617(7) Uani 1 1 d . . . . .
O1_2 O 0.90095(4) 0.23460(13) 0.65055(6) 0.0434(3) Uani 1 1 d . . . . .
C1_2 C 0.89628(5) 0.32139(17) 0.61786(8) 0.0308(4) Uani 1 1 d . . . . .
O2_2 O 0.85391(4) 0.58478(13) 0.64855(6) 0.0390(3) Uani 1 1 d . . . . .
C2_2 C 0.86808(4) 0.53392(16) 0.61717(8) 0.0284(4) Uani 1 1 d . . . . .
O3_2 O 0.95038(4) 0.58184(15) 0.63930(8) 0.0546(4) Uani 1 1 d . . . . .
C3_2 C 0.92648(5) 0.53250(17) 0.61048(9) 0.0350(4) Uani 1 1 d . . . . .
C4_21 C 0.8394(2) 0.3009(9) 0.3777(4) 0.0339(16) Uani 0.503(3) 1 d D . P A 1
O4_21 O 0.82655(13) 0.2092(4) 0.3526(2) 0.0583(12) Uani 0.503(3) 1 d D . P A 1
C4_22 C 0.8481(3) 0.3129(9) 0.3679(4) 0.043(2) Uani 0.497(3) 1 d D . P A 2
O4_22 O 0.84147(14) 0.2216(5) 0.3384(2) 0.0663(13) Uani 0.497(3) 1 d D . P A 2
O5_2 O 0.79777(4) 0.58324(16) 0.34428(7) 0.0550(4) Uani 1 1 d . . . . .
C5_2 C 0.82100(5) 0.53125(18) 0.37250(9) 0.0348(4) Uani 1 1 d . . . . .
O6_2 O 0.89081(4) 0.54290(18) 0.32651(7) 0.0611(5) Uani 1 1 d . . . . .
C6_2 C 0.87768(5) 0.5045(2) 0.36214(9) 0.0414(5) Uani 1 1 d . . . . .
B1_3 B 0.59974(5) 0.43018(17) 0.98177(8) 0.0226(4) Uani 1 1 d . . . . .
B2_3 B 0.64473(5) 0.67431(17) 0.99695(8) 0.0228(4) Uani 1 1 d . . . . .
C3_3 C 0.57621(4) 0.30729(16) 0.97370(8) 0.0281(4) Uani 1 1 d . . . . .
H3A_3 H 0.557978 0.318430 0.938955 0.042 Uiso 1 1 calc R U . . .
H3B_3 H 0.567370 0.297810 1.007828 0.042 Uiso 1 1 calc R U . . .
H3C_3 H 0.588817 0.230106 0.969346 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.66639(4) 0.80255(16) 1.00375(8) 0.0292(4) Uani 1 1 d . . . . .
H4A_3 H 0.666159 0.845254 1.040354 0.044 Uiso 1 1 calc R U . . .
H4B_3 H 0.657190 0.860619 0.971219 0.044 Uiso 1 1 calc R U . . .
H4C_3 H 0.689132 0.780469 1.003853 0.044 Uiso 1 1 calc R U . . .
C5_3 C 0.58609(4) 0.56881(15) 0.98379(7) 0.0214(3) Uani 1 1 d . . . . .
C6_3 C 0.55133(4) 0.58982(16) 0.97870(7) 0.0238(3) Uani 1 1 d . . . . .
H6_3 H 0.537266 0.516714 0.973558 0.029 Uiso 1 1 calc R U . . .
C7_3 C 0.53757(4) 0.70795(16) 0.98082(7) 0.0248(3) Uani 1 1 d . . . . .
C8_3 C 0.55855(4) 0.82015(16) 0.98858(7) 0.0259(3) Uani 1 1 d . . . . .
C9_3 C 0.59134(4) 0.80533(15) 0.99324(7) 0.0250(3) Uani 1 1 d . . . . .
H9_3 H 0.604737 0.880328 0.998024 0.030 Uiso 1 1 calc R U . . .
C10_3 C 0.60697(4) 0.68175(15) 0.99134(7) 0.0220(3) Uani 1 1 d . . . . .
C11_3 C 0.65858(4) 0.53652(15) 0.99600(7) 0.0219(3) Uani 1 1 d . . . . .
C12_3 C 0.69351(4) 0.51399(16) 1.00322(7) 0.0254(3) Uani 1 1 d . . . . .
H12_3 H 0.707586 0.586785 1.006473 0.031 Uiso 1 1 calc R U . . .
C13_3 C 0.70725(4) 0.39592(17) 1.00561(8) 0.0290(4) Uani 1 1 d . . . . .
C14_3 C 0.68627(4) 0.28257(16) 0.99870(8) 0.0286(4) Uani 1 1 d . . . . .
C15_3 C 0.65348(4) 0.29813(15) 0.99035(7) 0.0247(3) Uani 1 1 d . . . . .
H15_3 H 0.640039 0.223207 0.984974 0.030 Uiso 1 1 calc R U . . .
C16_3 C 0.63750(4) 0.42215(15) 0.98907(7) 0.0214(3) Uani 1 1 d . . . . .
C17_3 C 0.50108(4) 0.72211(17) 0.97414(8) 0.0290(4) Uani 1 1 d . . . . .
H17A_3 H 0.497279 0.766193 1.008256 0.044 Uiso 1 1 calc R U . . .
H17B_3 H 0.490817 0.636704 0.970606 0.044 Uiso 1 1 calc R U . . .
H17C_3 H 0.491390 0.772656 0.939210 0.044 Uiso 1 1 calc R U . . .
C18_3 C 0.54391(5) 0.95235(16) 0.99086(9) 0.0344(4) Uani 1 1 d . . . . .
H18A_3 H 0.561285 1.017494 0.995324 0.052 Uiso 1 1 calc R U . . .
H18B_3 H 0.534009 0.957076 1.023925 0.052 Uiso 1 1 calc R U . . .
H18C_3 H 0.526923 0.968276 0.954804 0.052 Uiso 1 1 calc R U . . .
C19_3 C 0.70138(5) 0.15009(17) 1.00196(10) 0.0392(5) Uani 1 1 d . . . . .
H19A_3 H 0.683883 0.085024 0.994968 0.059 Uiso 1 1 calc R U . . .
H19B_3 H 0.716229 0.136982 1.040582 0.059 Uiso 1 1 calc R U . . .
H19C_3 H 0.713854 0.142172 0.972456 0.059 Uiso 1 1 calc R U . . .
C20_3 C 0.74405(5) 0.37844(19) 1.01691(10) 0.0415(5) Uani 1 1 d . . . . .
H20A_3 H 0.749048 0.331619 0.984434 0.062 Uiso 1 1 calc R U . . .
H20B_3 H 0.752224 0.329356 1.052853 0.062 Uiso 1 1 calc R U . . .
H20C_3 H 0.754776 0.462980 1.020780 0.062 Uiso 1 1 calc R U . . .
B1_4 B 0.85380(5) 0.32799(18) 0.49732(8) 0.0253(4) Uani 1 1 d . . . . .
B2_4 B 0.89561(5) 0.57089(18) 0.48630(9) 0.0259(4) Uani 1 1 d . . . . .
C3_4 C 0.83334(5) 0.20101(16) 0.50271(9) 0.0322(4) Uani 1 1 d . . . . .
H3A_4 H 0.830143 0.150160 0.467035 0.048 Uiso 1 1 calc R U . . .
H3B_4 H 0.811824 0.225152 0.508585 0.048 Uiso 1 1 calc R U . . .
H3C_4 H 0.845491 0.149752 0.535836 0.048 Uiso 1 1 calc R U . . .
C4_4 C 0.91770(4) 0.69210(16) 0.48016(8) 0.0316(4) Uani 1 1 d . . . . .
H4A_4 H 0.925375 0.683543 0.444743 0.047 Uiso 1 1 calc R U . . .
H4B_4 H 0.936747 0.696493 0.513957 0.047 Uiso 1 1 calc R U . . .
H4C_4 H 0.904589 0.770919 0.478013 0.047 Uiso 1 1 calc R U . . .
C5_4 C 0.84023(4) 0.46644(15) 0.49821(7) 0.0227(3) Uani 1 1 d . . . . .
C6_4 C 0.80719(4) 0.48979(16) 0.50470(7) 0.0255(3) Uani 1 1 d . . . . .
H6_4 H 0.793842 0.417248 0.507341 0.031 Uiso 1 1 calc R U . . .
C7_4 C 0.79425(4) 0.60821(16) 0.50722(7) 0.0259(3) Uani 1 1 d . . . . .
C8_4 C 0.81395(4) 0.72112(15) 0.50227(7) 0.0256(3) Uani 1 1 d . . . . .
C9_4 C 0.84475(4) 0.70503(15) 0.49561(7) 0.0243(3) Uani 1 1 d . . . . .
H9_4 H 0.857201 0.779896 0.492436 0.029 Uiso 1 1 calc R U . . .
C10_4 C 0.86000(4) 0.58039(15) 0.49301(7) 0.0229(3) Uani 1 1 d . . . . .
C11_4 C 0.90880(4) 0.43138(15) 0.48433(7) 0.0245(3) Uani 1 1 d . . . . .
C12_4 C 0.94121(4) 0.40980(16) 0.47554(7) 0.0277(4) Uani 1 1 d . . . . .
H12_4 H 0.954165 0.482905 0.471890 0.033 Uiso 1 1 calc R U . . .
C13_4 C 0.95431(4) 0.29109(17) 0.47216(7) 0.0281(4) Uani 1 1 d . . . . .
C14_4 C 0.93521(4) 0.17890(16) 0.47883(8) 0.0285(4) Uani 1 1 d . . . . .
C15_4 C 0.90455(4) 0.19450(16) 0.48693(7) 0.0273(4) Uani 1 1 d . . . . .
H15_4 H 0.892348 0.119573 0.491089 0.033 Uiso 1 1 calc R U . . .
C16_4 C 0.88937(4) 0.31903(15) 0.48961(7) 0.0245(3) Uani 1 1 d . . . . .
C17_4 C 0.76020(4) 0.62606(18) 0.51635(9) 0.0331(4) Uani 1 1 d . . . . .
H17A_4 H 0.761634 0.678064 0.551256 0.050 Uiso 1 1 calc R U . . .
H17B_4 H 0.750719 0.541740 0.521113 0.050 Uiso 1 1 calc R U . . .
H17C_4 H 0.746132 0.669979 0.482598 0.050 Uiso 1 1 calc R U . . .
C18_4 C 0.79991(5) 0.85384(17) 0.50491(9) 0.0343(4) Uani 1 1 d . . . . .
H18A_4 H 0.815780 0.918433 0.498961 0.051 Uiso 1 1 calc R U . . .
H18B_4 H 0.795501 0.866949 0.542999 0.051 Uiso 1 1 calc R U . . .
H18C_4 H 0.779321 0.862505 0.474473 0.051 Uiso 1 1 calc R U . . .
C19_4 C 0.94973(5) 0.04615(17) 0.47731(10) 0.0375(4) Uani 1 1 d . . . . .
H19A_4 H 0.933689 -0.018903 0.482075 0.056 Uiso 1 1 calc R U . . .
H19B_4 H 0.969827 0.038009 0.508893 0.056 Uiso 1 1 calc R U . . .
H19C_4 H 0.955097 0.033240 0.439970 0.056 Uiso 1 1 calc R U . . .
C20_4 C 0.98813(5) 0.27552(19) 0.46202(8) 0.0344(4) Uani 1 1 d . . . . .
H20A_4 H 1.002197 0.227074 0.494277 0.052 Uiso 1 1 calc R U . . .
H20B_4 H 0.997800 0.360611 0.459589 0.052 Uiso 1 1 calc R U . . .
H20C_4 H 0.986385 0.228752 0.425612 0.052 Uiso 1 1 calc R U . . .
O1_5 O 0.5923(3) 0.376(3) 1.2585(7) 0.038(2) Uani 0.388(12) 1 d D U P B 1
C2_5 C 0.5783(3) 0.3877(17) 1.3078(6) 0.0397(18) Uani 0.388(12) 1 d D U P B 1
H2A_5 H 0.561231 0.321168 1.306326 0.048 Uiso 0.388(12) 1 calc R U P B 1
H2B_5 H 0.568225 0.473679 1.308319 0.048 Uiso 0.388(12) 1 calc R U P B 1
C3_5 C 0.6063(3) 0.3697(15) 1.3602(5) 0.050(2) Uani 0.388(12) 1 d D U P B 1
H3A_5 H 0.606925 0.279836 1.374378 0.061 Uiso 0.388(12) 1 calc R U P B 1
H3B_5 H 0.604009 0.428272 1.391752 0.061 Uiso 0.388(12) 1 calc R U P B 1
C4_5 C 0.6375(2) 0.4006(10) 1.3415(4) 0.0475(18) Uani 0.388(12) 1 d D U P B 1
H4A_5 H 0.644889 0.489735 1.352480 0.057 Uiso 0.388(12) 1 calc R U P B 1
H4B_5 H 0.655445 0.340217 1.359500 0.057 Uiso 0.388(12) 1 calc R U P B 1
C5_5 C 0.6276(2) 0.3850(13) 1.2766(4) 0.0560(19) Uani 0.388(12) 1 d D U P B 1
H5A_5 H 0.635171 0.459988 1.257788 0.067 Uiso 0.388(12) 1 calc R U P B 1
H5B_5 H 0.637684 0.306292 1.265231 0.067 Uiso 0.388(12) 1 calc R U P B 1
O1_51 O 0.5935(2) 0.3879(18) 1.2562(4) 0.0379(15) Uani 0.612(12) 1 d D U P B 2
C2_51 C 0.5849(2) 0.3727(12) 1.3108(4) 0.0487(17) Uani 0.612(12) 1 d D U P B 2
H2A_51 H 0.570543 0.296434 1.309235 0.058 Uiso 0.612(12) 1 calc R U P B 2
H2B_51 H 0.572844 0.449598 1.318832 0.058 Uiso 0.612(12) 1 calc R U P B 2
C3_51 C 0.61620(19) 0.3559(8) 1.3576(3) 0.0508(16) Uani 0.612(12) 1 d D U P B 2
H3A_51 H 0.616696 0.270930 1.376650 0.061 Uiso 0.612(12) 1 calc R U P B 2
H3B_51 H 0.618553 0.424303 1.387297 0.061 Uiso 0.612(12) 1 calc R U P B 2
C4_51 C 0.64301(15) 0.3655(7) 1.3261(3) 0.0600(15) Uani 0.612(12) 1 d D U P B 2
H4A_51 H 0.650925 0.278928 1.318679 0.072 Uiso 0.612(12) 1 calc R U P B 2
H4B_51 H 0.661877 0.416177 1.348988 0.072 Uiso 0.612(12) 1 calc R U P B 2
C5_51 C 0.62701(13) 0.4330(5) 1.2696(2) 0.0378(10) Uani 0.612(12) 1 d D U P B 2
H5A_51 H 0.628002 0.527732 1.274514 0.045 Uiso 0.612(12) 1 calc R U P B 2
H5B_51 H 0.637838 0.408829 1.238717 0.045 Uiso 0.612(12) 1 calc R U P B 2
O1_6 O 0.5428(4) 0.5804(12) 1.1797(9) 0.0311(16) Uani 0.501(2) 1 d D U P B 1
C2_6 C 0.5163(2) 0.6289(8) 1.1333(5) 0.0374(16) Uani 0.501(2) 1 d D U P B 1
H2A_6 H 0.495306 0.584923 1.132860 0.045 Uiso 0.501(2) 1 calc R U P B 1
H2B_6 H 0.521271 0.616500 1.095149 0.045 Uiso 0.501(2) 1 calc R U P B 1
C3_6 C 0.51442(11) 0.7708(4) 1.14682(19) 0.0404(9) Uani 0.501(2) 1 d D U P B 1
H3A_6 H 0.505849 0.821248 1.110871 0.049 Uiso 0.501(2) 1 calc R U P B 1
H3B_6 H 0.500055 0.785358 1.173404 0.049 Uiso 0.501(2) 1 calc R U P B 1
C4_6 C 0.5493(2) 0.8064(9) 1.1752(4) 0.0530(18) Uani 0.501(2) 1 d D U P B 1
H4A_6 H 0.550357 0.860587 1.209821 0.064 Uiso 0.501(2) 1 calc R U P B 1
H4B_6 H 0.559035 0.854905 1.147818 0.064 Uiso 0.501(2) 1 calc R U P B 1
C5_6 C 0.5675(2) 0.6813(9) 1.1923(3) 0.0391(15) Uani 0.501(2) 1 d D U P B 1
H5A_6 H 0.584082 0.668029 1.169803 0.047 Uiso 0.501(2) 1 calc R U P B 1
H5B_6 H 0.578907 0.681811 1.234207 0.047 Uiso 0.501(2) 1 calc R U P B 1
O1_61 O 0.5459(4) 0.5767(13) 1.1808(9) 0.035(2) Uani 0.499(2) 1 d D U P B 2
C2_61 C 0.5244(2) 0.6362(9) 1.1306(6) 0.0436(19) Uani 0.499(2) 1 d D U P B 2
H2A_61 H 0.501208 0.630232 1.132724 0.052 Uiso 0.499(2) 1 calc R U P B 2
H2B_61 H 0.526466 0.592532 1.094680 0.052 Uiso 0.499(2) 1 calc R U P B 2
C3_61 C 0.53463(15) 0.7748(4) 1.1302(2) 0.0526(11) Uani 0.499(2) 1 d D U P B 2
H3A_61 H 0.515132 0.832041 1.120118 0.063 Uiso 0.499(2) 1 calc R U P B 2
H3B_61 H 0.548067 0.788833 1.101992 0.063 Uiso 0.499(2) 1 calc R U P B 2
C4_61 C 0.5549(2) 0.7990(8) 1.1922(3) 0.0428(14) Uani 0.499(2) 1 d D U P B 2
H4A_61 H 0.571580 0.867341 1.193633 0.051 Uiso 0.499(2) 1 calc R U P B 2
H4B_61 H 0.540714 0.822770 1.218015 0.051 Uiso 0.499(2) 1 calc R U P B 2
C5_61 C 0.5711(3) 0.6686(9) 1.2083(3) 0.0363(14) Uani 0.499(2) 1 d D U P B 2
H5A_61 H 0.590957 0.659439 1.193440 0.044 Uiso 0.499(2) 1 calc R U P B 2
H5B_61 H 0.577407 0.656653 1.250985 0.044 Uiso 0.499(2) 1 calc R U P B 2
O1_7 O 0.5267(3) 0.2814(12) 1.1811(7) 0.0304(14) Uani 0.653(9) 1 d D U P B 1
C2_7 C 0.5312(3) 0.1426(11) 1.1860(9) 0.0315(13) Uani 0.653(9) 1 d D U P B 1
H2A_7 H 0.551702 0.120604 1.215768 0.038 Uiso 0.653(9) 1 calc R U P B 1
H2B_7 H 0.532278 0.104444 1.148425 0.038 Uiso 0.653(9) 1 calc R U P B 1
C3_7 C 0.5009(2) 0.0954(8) 1.2041(5) 0.0340(15) Uani 0.653(9) 1 d D U P B 1
H3A_7 H 0.495422 0.005618 1.191272 0.041 Uiso 0.653(9) 1 calc R U P B 1
H3B_7 H 0.504221 0.100708 1.246682 0.041 Uiso 0.653(9) 1 calc R U P B 1
C4_7 C 0.4744(2) 0.1882(7) 1.1727(5) 0.0314(13) Uani 0.653(9) 1 d D U P B 1
H4A_7 H 0.465668 0.163476 1.131524 0.038 Uiso 0.653(9) 1 calc R U P B 1
H4B_7 H 0.455991 0.192417 1.191718 0.038 Uiso 0.653(9) 1 calc R U P B 1
C5_7 C 0.4928(3) 0.3144(8) 1.1782(6) 0.0320(13) Uani 0.653(9) 1 d D U P B 1
H5A_7 H 0.483541 0.369968 1.144095 0.038 Uiso 0.653(9) 1 calc R U P B 1
H5B_7 H 0.491188 0.360695 1.213724 0.038 Uiso 0.653(9) 1 calc R U P B 1
O1_71 O 0.5268(5) 0.284(2) 1.1748(13) 0.029(2) Uani 0.347(9) 1 d D U P B 2
C2_71 C 0.5279(5) 0.148(2) 1.1877(16) 0.030(2) Uani 0.347(9) 1 d D U P B 2
H2A_71 H 0.547007 0.127738 1.220569 0.036 Uiso 0.347(9) 1 calc R U P B 2
H2B_71 H 0.529858 0.097244 1.153467 0.036 Uiso 0.347(9) 1 calc R U P B 2
C3_71 C 0.4960(4) 0.1154(15) 1.2033(9) 0.029(2) Uani 0.347(9) 1 d D U P B 2
H3A_71 H 0.488422 0.027483 1.190244 0.034 Uiso 0.347(9) 1 calc R U P B 2
H3B_71 H 0.498527 0.122259 1.245643 0.034 Uiso 0.347(9) 1 calc R U P B 2
C4_71 C 0.4726(4) 0.2163(14) 1.1705(10) 0.031(2) Uani 0.347(9) 1 d D U P B 2
H4A_71 H 0.462803 0.189101 1.129931 0.038 Uiso 0.347(9) 1 calc R U P B 2
H4B_71 H 0.454630 0.233583 1.189655 0.038 Uiso 0.347(9) 1 calc R U P B 2
C5_71 C 0.4942(5) 0.3328(16) 1.1728(11) 0.031(2) Uani 0.347(9) 1 d D U P B 2
H5A_71 H 0.486032 0.387181 1.137916 0.038 Uiso 0.347(9) 1 calc R U P B 2
H5B_71 H 0.494610 0.385048 1.207726 0.038 Uiso 0.347(9) 1 calc R U P B 2
O1_8 O 0.7028(2) 0.6327(8) 0.8071(3) 0.0627(18) Uani 0.311(4) 1 d D U P C 1
C2_8 C 0.6858(3) 0.7370(11) 0.7736(5) 0.069(2) Uani 0.311(4) 1 d D U P C 1
H2A_8 H 0.662517 0.738069 0.775443 0.083 Uiso 0.311(4) 1 calc R U P C 1
H2B_8 H 0.686319 0.726848 0.732443 0.083 Uiso 0.311(4) 1 calc R U P C 1
C3_8 C 0.7022(3) 0.8588(9) 0.7971(4) 0.074(2) Uani 0.311(4) 1 d D U P C 1
H3A_8 H 0.720687 0.879195 0.779718 0.089 Uiso 0.311(4) 1 calc R U P C 1
H3B_8 H 0.686403 0.931494 0.790043 0.089 Uiso 0.311(4) 1 calc R U P C 1
C4_8 C 0.7142(3) 0.8317(10) 0.8594(4) 0.084(2) Uani 0.311(4) 1 d D U P C 1
H4A_8 H 0.698401 0.863500 0.880883 0.101 Uiso 0.311(4) 1 calc R U P C 1
H4B_8 H 0.735878 0.872938 0.875624 0.101 Uiso 0.311(4) 1 calc R U P C 1
C5_8 C 0.7171(3) 0.6857(10) 0.8632(5) 0.086(2) Uani 0.311(4) 1 d D U P C 1
H5A_8 H 0.740589 0.660438 0.876284 0.103 Uiso 0.311(4) 1 calc R U P C 1
H5B_8 H 0.705495 0.652512 0.891572 0.103 Uiso 0.311(4) 1 calc R U P C 1
O1_81 O 0.70181(8) 0.6416(3) 0.78240(13) 0.0473(7) Uani 0.689(4) 1 d D U P C 2
C2_81 C 0.68157(11) 0.7497(5) 0.79187(18) 0.0497(10) Uani 0.689(4) 1 d D U P C
2
H2A_81 H 0.658367 0.722403 0.786596 0.060 Uiso 0.689(4) 1 calc R U P C 2
H2B_81 H 0.682264 0.820442 0.764350 0.060 Uiso 0.689(4) 1 calc R U P C 2
C3_81 C 0.69628(10) 0.7926(5) 0.85373(18) 0.0635(10) Uani 0.689(4) 1 d D U P C
2
H3A_81 H 0.682379 0.764761 0.879458 0.076 Uiso 0.689(4) 1 calc R U P C 2
H3B_81 H 0.698738 0.887398 0.856026 0.076 Uiso 0.689(4) 1 calc R U P C 2
C4_81 C 0.73000(10) 0.7260(5) 0.8704(2) 0.0706(12) Uani 0.689(4) 1 d D U P C 2
H4A_81 H 0.747738 0.789452 0.885433 0.085 Uiso 0.689(4) 1 calc R U P C 2
H4B_81 H 0.730592 0.659756 0.900522 0.085 Uiso 0.689(4) 1 calc R U P C 2
C5_81 C 0.73398(9) 0.6675(4) 0.81741(18) 0.0639(11) Uani 0.689(4) 1 d D U P C 2
H5A_81 H 0.745767 0.726750 0.797044 0.077 Uiso 0.689(4) 1 calc R U P C 2
H5B_81 H 0.746802 0.586652 0.826226 0.077 Uiso 0.689(4) 1 calc R U P C 2
O1_9 O 0.7203(5) 0.3538(12) 0.8016(6) 0.051(2) Uani 0.421(5) 1 d D U P C 1
C2_9 C 0.7452(2) 0.3533(9) 0.8558(4) 0.081(2) Uani 0.421(5) 1 d D U P C 1
H2A_9 H 0.735372 0.374291 0.888344 0.097 Uiso 0.421(5) 1 calc R U P C 1
H2B_9 H 0.762519 0.417751 0.855058 0.097 Uiso 0.421(5) 1 calc R U P C 1
C3_9 C 0.7594(2) 0.2231(9) 0.8630(4) 0.084(2) Uani 0.421(5) 1 d D U P C 1
H3A_9 H 0.764904 0.196966 0.904304 0.100 Uiso 0.421(5) 1 calc R U P C 1
H3B_9 H 0.779606 0.219295 0.848838 0.100 Uiso 0.421(5) 1 calc R U P C 1
C4_9 C 0.7331(2) 0.1370(9) 0.8272(5) 0.0911(19) Uani 0.421(5) 1 d D U P C 1
H4A_9 H 0.742859 0.062833 0.811491 0.109 Uiso 0.421(5) 1 calc R U P C 1
H4B_9 H 0.718203 0.104646 0.850386 0.109 Uiso 0.421(5) 1 calc R U P C 1
C5_9 C 0.71517(16) 0.2235(6) 0.7798(3) 0.0569(14) Uani 0.421(5) 1 d D U P C 1
H5A_9 H 0.723847 0.213310 0.745053 0.068 Uiso 0.421(5) 1 calc R U P C 1
H5B_9 H 0.691345 0.202732 0.768884 0.068 Uiso 0.421(5) 1 calc R U P C 1
O1_91 O 0.7188(4) 0.3434(10) 0.8036(4) 0.0588(18) Uani 0.579(5) 1 d D U P C 2
C2_91 C 0.73309(16) 0.3099(6) 0.8637(2) 0.0646(14) Uani 0.579(5) 1 d D U P C 2
H2A_91 H 0.716482 0.317776 0.886586 0.078 Uiso 0.579(5) 1 calc R U P C 2
H2B_91 H 0.751949 0.366964 0.880987 0.078 Uiso 0.579(5) 1 calc R U P C 2
C3_91 C 0.74413(17) 0.1751(6) 0.8629(3) 0.0664(14) Uani 0.579(5) 1 d D U P C 2
H3A_91 H 0.728482 0.115776 0.874558 0.080 Uiso 0.579(5) 1 calc R U P C 2
H3B_91 H 0.766245 0.163385 0.889639 0.080 Uiso 0.579(5) 1 calc R U P C 2
C4_91 C 0.74518(19) 0.1497(7) 0.8004(2) 0.0942(18) Uani 0.579(5) 1 d D U P C 2
H4A_91 H 0.768043 0.130946 0.798520 0.113 Uiso 0.579(5) 1 calc R U P C 2
H4B_91 H 0.731141 0.074842 0.784517 0.113 Uiso 0.579(5) 1 calc R U P C 2
C5_91 C 0.73283(16) 0.2669(5) 0.7663(2) 0.0711(14) Uani 0.579(5) 1 d D U P C 2
H5A_91 H 0.751088 0.313435 0.755800 0.085 Uiso 0.579(5) 1 calc R U P C 2
H5B_91 H 0.715978 0.244550 0.730334 0.085 Uiso 0.579(5) 1 calc R U P C 2
O1_10 O 0.6582(4) 0.4481(19) 0.7139(8) 0.036(2) Uani 0.233(14) 1 d D U P C 1
C2_10 C 0.6698(5) 0.431(3) 0.6624(8) 0.040(3) Uani 0.233(14) 1 d D U P C 1
H2A_10 H 0.687078 0.363423 0.668981 0.048 Uiso 0.233(14) 1 calc R U P C 1
H2B_10 H 0.679271 0.512072 0.652178 0.048 Uiso 0.233(14) 1 calc R U P C 1
C3_10 C 0.6409(5) 0.391(3) 0.6148(8) 0.038(2) Uani 0.233(14) 1 d D U P C 1
H3A_10 H 0.641099 0.297178 0.608202 0.046 Uiso 0.233(14) 1 calc R U P C 1
H3B_10 H 0.641046 0.436253 0.578213 0.046 Uiso 0.233(14) 1 calc R U P C 1
C4_10 C 0.6112(5) 0.430(3) 0.6359(8) 0.043(3) Uani 0.233(14) 1 d D U P C 1
H4A_10 H 0.600066 0.505038 0.613520 0.052 Uiso 0.233(14) 1 calc R U P C 1
H4B_10 H 0.595209 0.358002 0.630684 0.052 Uiso 0.233(14) 1 calc R U P C 1
C5_10 C 0.6230(3) 0.4640(19) 0.6990(6) 0.039(2) Uani 0.233(14) 1 d D U P C 1
H5A_10 H 0.617187 0.554092 0.705658 0.047 Uiso 0.233(14) 1 calc R U P C 1
H5B_10 H 0.612966 0.406363 0.722805 0.047 Uiso 0.233(14) 1 calc R U P C 1
O1_110 O 0.65590(12) 0.4242(6) 0.7046(2) 0.0353(9) Uani 0.767(14) 1 d D U P C 2
C2_110 C 0.66502(13) 0.4370(7) 0.6500(2) 0.0355(10) Uani 0.767(14) 1 d D U P C
2
H2A_110 H 0.684156 0.381412 0.649742 0.043 Uiso 0.767(14) 1 calc R U P C 2
H2B_110 H 0.670811 0.527377 0.643792 0.043 Uiso 0.767(14) 1 calc R U P C 2
C3_110 C 0.63502(16) 0.3952(8) 0.6035(2) 0.0380(11) Uani 0.767(14) 1 d D U P C
2
H3A_110 H 0.634670 0.300663 0.597958 0.046 Uiso 0.767(14) 1 calc R U P C 2
H3B_110 H 0.634211 0.437969 0.565989 0.046 Uiso 0.767(14) 1 calc R U P C 2
C4_110 C 0.60687(15) 0.4392(9) 0.6282(2) 0.0387(10) Uani 0.767(14) 1 d D U P C
2
H4A_110 H 0.586491 0.389524 0.611675 0.046 Uiso 0.767(14) 1 calc R U P C 2
H4B_110 H 0.602296 0.532184 0.621360 0.046 Uiso 0.767(14) 1 calc R U P C 2
C5_110 C 0.62077(9) 0.4101(7) 0.69308(17) 0.0417(10) Uani 0.767(14) 1 d D U P C
2
H5A_110 H 0.611707 0.471049 0.717019 0.050 Uiso 0.767(14) 1 calc R U P C 2
H5B_110 H 0.614987 0.321318 0.702083 0.050 Uiso 0.767(14) 1 calc R U P C 2
O1_11 O 0.7804(2) 0.6877(9) 0.6660(7) 0.0418(14) Uani 0.653(9) 1 d D U P A 1
C2_11 C 0.78251(18) 0.8262(10) 0.6718(4) 0.0521(16) Uani 0.653(9) 1 d D U P A 1
H2A_11 H 0.785388 0.865631 0.635582 0.063 Uiso 0.653(9) 1 calc R U P B 1
H2B_11 H 0.801588 0.850478 0.704075 0.063 Uiso 0.653(9) 1 calc R U P B 1
C3_11 C 0.75083(11) 0.8728(5) 0.6842(3) 0.0645(14) Uani 0.653(9) 1 d D U P A 1
H3A_11 H 0.743998 0.957209 0.665714 0.077 Uiso 0.653(9) 1 calc R U P B 1
H3B_11 H 0.752851 0.879224 0.726417 0.077 Uiso 0.653(9) 1 calc R U P B 1
C4_11 C 0.72694(17) 0.7660(7) 0.6564(4) 0.0578(15) Uani 0.653(9) 1 d D U P A 1
H4A_11 H 0.708746 0.758516 0.675764 0.069 Uiso 0.653(9) 1 calc R U P B 1
H4B_11 H 0.717443 0.783600 0.614591 0.069 Uiso 0.653(9) 1 calc R U P B 1
C5_11 C 0.7473(2) 0.6445(7) 0.6645(6) 0.0455(14) Uani 0.653(9) 1 d D U P A 1
H5A_11 H 0.746798 0.601009 0.701255 0.055 Uiso 0.653(9) 1 calc R U P B 1
H5B_11 H 0.739094 0.584154 0.631836 0.055 Uiso 0.653(9) 1 calc R U P B 1
O1_111 O 0.7779(5) 0.6915(18) 0.6716(13) 0.043(2) Uani 0.347(9) 1 d D U P A 2
C2_111 C 0.7834(3) 0.8284(19) 0.6821(9) 0.053(2) Uani 0.347(9) 1 d D U P A 2
H2A_111 H 0.801564 0.860043 0.666240 0.064 Uiso 0.347(9) 1 calc R U P B 2
H2B_111 H 0.788438 0.848277 0.724120 0.064 Uiso 0.347(9) 1 calc R U P B 2
C3_111 C 0.7509(2) 0.8864(9) 0.6502(5) 0.064(2) Uani 0.347(9) 1 d D U P A 2
H3A_111 H 0.746444 0.964874 0.670623 0.077 Uiso 0.347(9) 1 calc R U P B 2
H3B_111 H 0.751673 0.911078 0.610404 0.077 Uiso 0.347(9) 1 calc R U P B 2
C4_111 C 0.7250(4) 0.7932(14) 0.6476(9) 0.064(2) Uani 0.347(9) 1 d D U P A 2
H4A_111 H 0.710365 0.787244 0.607791 0.076 Uiso 0.347(9) 1 calc R U P B 2
H4B_111 H 0.711523 0.815964 0.674819 0.076 Uiso 0.347(9) 1 calc R U P B 2
C5_111 C 0.7432(4) 0.6693(14) 0.6650(11) 0.046(2) Uani 0.347(9) 1 d D U P A 2
H5A_111 H 0.739348 0.638160 0.702021 0.055 Uiso 0.347(9) 1 calc R U P B 2
H5B_111 H 0.735071 0.602947 0.634861 0.055 Uiso 0.347(9) 1 calc R U P B 2
O1_12 O 0.83868(13) 0.6238(5) 0.7649(2) 0.0351(9) Uani 0.674(6) 1 d D U P A 1
C2_12 C 0.81950(10) 0.6048(4) 0.80904(15) 0.0499(9) Uani 0.674(6) 1 d D U P A 1
H2A_12 H 0.803415 0.675715 0.806616 0.060 Uiso 0.674(6) 1 calc R U P A 1
H2B_12 H 0.807228 0.522505 0.801859 0.060 Uiso 0.674(6) 1 calc R U P A 1
C3_12 C 0.84227(19) 0.6032(8) 0.8658(3) 0.0612(17) Uani 0.674(6) 1 d D U P A 1
H3A_12 H 0.836341 0.535192 0.890491 0.073 Uiso 0.674(6) 1 calc R U P A 1
H3B_12 H 0.842648 0.687407 0.885410 0.073 Uiso 0.674(6) 1 calc R U P A 1
C4_12 C 0.8747(2) 0.5753(12) 0.8534(3) 0.0646(18) Uani 0.674(6) 1 d D U P A 1
H4A_12 H 0.878917 0.481461 0.855207 0.077 Uiso 0.674(6) 1 calc R U P A 1
H4B_12 H 0.892638 0.618455 0.882320 0.077 Uiso 0.674(6) 1 calc R U P A 1
C5_12 C 0.87314(9) 0.6249(5) 0.79396(15) 0.0525(10) Uani 0.674(6) 1 d D U P A 1
H5A_12 H 0.882199 0.713292 0.795738 0.063 Uiso 0.674(6) 1 calc R U P A 1
H5B_12 H 0.885710 0.568457 0.773796 0.063 Uiso 0.674(6) 1 calc R U P A 1
O1_112 O 0.8364(3) 0.5980(13) 0.7628(6) 0.048(2) Uani 0.326(6) 1 d D U P A 2
C2_112 C 0.8262(2) 0.6755(10) 0.8051(3) 0.0589(18) Uani 0.326(6) 1 d D U P A 2
H2A_112 H 0.802587 0.662410 0.803225 0.071 Uiso 0.326(6) 1 calc R U P A 2
H2B_112 H 0.830256 0.768053 0.799734 0.071 Uiso 0.326(6) 1 calc R U P A 2
C3_112 C 0.8485(3) 0.6243(16) 0.8628(5) 0.051(2) Uani 0.326(6) 1 d D U P A 2
H3A_112 H 0.854954 0.696125 0.890742 0.061 Uiso 0.326(6) 1 calc R U P A 2
H3B_112 H 0.836246 0.560081 0.879942 0.061 Uiso 0.326(6) 1 calc R U P A 2
C4_112 C 0.8787(4) 0.563(2) 0.8514(5) 0.0442(19) Uani 0.326(6) 1 d D U P A 2
H4A_112 H 0.898130 0.620525 0.863157 0.053 Uiso 0.326(6) 1 calc R U P A 2
H4B_112 H 0.883722 0.479595 0.871683 0.053 Uiso 0.326(6) 1 calc R U P A 2
C5_112 C 0.86838(17) 0.5465(8) 0.7881(3) 0.0434(16) Uani 0.326(6) 1 d D U P A 2
H5A_112 H 0.884580 0.589510 0.770496 0.052 Uiso 0.326(6) 1 calc R U P A 2
H5B_112 H 0.868425 0.453566 0.778860 0.052 Uiso 0.326(6) 1 calc R U P A 2
O1_13 O 0.80980(12) 0.3934(5) 0.6910(3) 0.0416(10) Uani 0.503(3) 1 d D U P A 1
C2_13 C 0.83780(11) 0.3200(4) 0.72270(18) 0.0435(10) Uani 0.503(3) 1 d D U P A
1
H2A_13 H 0.842427 0.338779 0.764769 0.052 Uiso 0.503(3) 1 calc R U P A 1
H2B_13 H 0.857620 0.341414 0.709164 0.052 Uiso 0.503(3) 1 calc R U P A 1
C3_13 C 0.82896(18) 0.1835(5) 0.7114(2) 0.0666(14) Uani 0.503(3) 1 d D U P A 1
H3A_13 H 0.815703 0.151382 0.737446 0.080 Uiso 0.503(3) 1 calc R U P A 1
H3B_13 H 0.848813 0.128959 0.715883 0.080 Uiso 0.503(3) 1 calc R U P A 1
C4_13 C 0.8090(2) 0.1878(7) 0.6491(3) 0.0704(16) Uani 0.503(3) 1 d D U P A 1
H4A_13 H 0.793193 0.115090 0.640396 0.085 Uiso 0.503(3) 1 calc R U P A 1
H4B_13 H 0.823403 0.184814 0.622097 0.085 Uiso 0.503(3) 1 calc R U P A 1
C5_13 C 0.79087(15) 0.3163(5) 0.6448(2) 0.0568(12) Uani 0.503(3) 1 d D U P A 1
H5A_13 H 0.789559 0.357648 0.606788 0.068 Uiso 0.503(3) 1 calc R U P A 1
H5B_13 H 0.768226 0.303881 0.649200 0.068 Uiso 0.503(3) 1 calc R U P A 1
O1_113 O 0.7991(2) 0.4089(7) 0.6723(5) 0.0461(14) Uani 0.378(3) 1 d D U P A 2
C2_113 C 0.78448(18) 0.3484(6) 0.7155(3) 0.0497(13) Uani 0.378(3) 1 d D U P A 2
H2A_113 H 0.761621 0.379192 0.710965 0.060 Uiso 0.378(3) 1 calc R U P A 2
H2B_113 H 0.797562 0.369250 0.755299 0.060 Uiso 0.378(3) 1 calc R U P A 2
C3_113 C 0.7848(2) 0.2071(6) 0.7050(3) 0.0592(15) Uani 0.378(3) 1 d D U P A 2
H3A_113 H 0.790423 0.159264 0.742239 0.071 Uiso 0.378(3) 1 calc R U P A 2
H3B_113 H 0.763026 0.177432 0.681646 0.071 Uiso 0.378(3) 1 calc R U P A 2
C4_113 C 0.8105(3) 0.1881(8) 0.6729(4) 0.0602(17) Uani 0.378(3) 1 d D U P A 2
H4A_113 H 0.805638 0.111605 0.647323 0.072 Uiso 0.378(3) 1 calc R U P A 2
H4B_113 H 0.832590 0.177944 0.699948 0.072 Uiso 0.378(3) 1 calc R U P A 2
C5_113 C 0.8084(2) 0.3143(6) 0.6368(3) 0.0510(14) Uani 0.378(3) 1 d D U P A 2
H5A_113 H 0.829990 0.335347 0.629331 0.061 Uiso 0.378(3) 1 calc R U P A 2
H5B_113 H 0.791696 0.306471 0.599137 0.061 Uiso 0.378(3) 1 calc R U P A 2
O1_213 O 0.8020(7) 0.3949(18) 0.680(2) 0.049(2) Uani 0.121(2) 1 d D U P A 3
C2_213 C 0.8246(4) 0.2965(16) 0.6723(9) 0.053(2) Uani 0.121(2) 1 d D U P A 3
H2A_213 H 0.847257 0.317592 0.694684 0.063 Uiso 0.121(2) 1 calc R U P A 3
H2B_213 H 0.824369 0.289047 0.630730 0.063 Uiso 0.121(2) 1 calc R U P A 3
C3_213 C 0.8134(5) 0.1732(18) 0.6935(13) 0.059(2) Uani 0.121(2) 1 d D U P A 3
H3A_213 H 0.818035 0.099112 0.670606 0.071 Uiso 0.121(2) 1 calc R U P A 3
H3B_213 H 0.824557 0.158882 0.734996 0.071 Uiso 0.121(2) 1 calc R U P A 3
C4_213 C 0.7772(5) 0.1908(17) 0.6852(12) 0.061(2) Uani 0.121(2) 1 d D U P A 3
H4A_213 H 0.769895 0.151403 0.717665 0.074 Uiso 0.121(2) 1 calc R U P A 3
H4B_213 H 0.764849 0.150805 0.648346 0.074 Uiso 0.121(2) 1 calc R U P A 3
C5_213 C 0.7718(5) 0.3336(17) 0.6837(11) 0.056(2) Uani 0.121(2) 1 d D U P A 3
H5A_213 H 0.753727 0.357221 0.649632 0.067 Uiso 0.121(2) 1 calc R U P A 3
H5B_213 H 0.765668 0.361903 0.719280 0.067 Uiso 0.121(2) 1 calc R U P A 3
O1_14 O 0.9458(6) 0.3770(15) 0.3054(12) 0.038(2) Uani 0.388(12) 1 d D U P B 1
C2_14 C 0.9254(5) 0.2695(18) 0.3121(11) 0.040(2) Uani 0.388(12) 1 d D U P B 1
H2A_14 H 0.903294 0.277519 0.285057 0.047 Uiso 0.388(12) 1 calc R U P B 1
H2B_14 H 0.922870 0.266207 0.352323 0.047 Uiso 0.388(12) 1 calc R U P B 1
C3_14 C 0.9426(3) 0.1480(15) 0.2987(7) 0.045(2) Uani 0.388(12) 1 d D U P B 1
H3A_14 H 0.945704 0.085307 0.330984 0.055 Uiso 0.388(12) 1 calc R U P B 1
H3B_14 H 0.929644 0.106656 0.262589 0.055 Uiso 0.388(12) 1 calc R U P B 1
C4_14 C 0.9757(4) 0.1958(13) 0.2915(8) 0.039(2) Uani 0.388(12) 1 d D U P B 1
H4A_14 H 0.992892 0.190974 0.328594 0.047 Uiso 0.388(12) 1 calc R U P B 1
H4B_14 H 0.982872 0.145412 0.261607 0.047 Uiso 0.388(12) 1 calc R U P B 1
C5_14 C 0.9683(5) 0.3338(16) 0.2725(10) 0.038(2) Uani 0.388(12) 1 d D U P B 1
H5A_14 H 0.988696 0.386273 0.281594 0.046 Uiso 0.388(12) 1 calc R U P B 1
H5B_14 H 0.957968 0.338799 0.230241 0.046 Uiso 0.388(12) 1 calc R U P B 1
O1_114 O 0.9449(4) 0.3554(9) 0.3059(7) 0.0327(13) Uani 0.612(12) 1 d D U P B 2
C2_114 C 0.9222(3) 0.2526(11) 0.3087(7) 0.0421(18) Uani 0.612(12) 1 d D U P B 2
H2A_114 H 0.900172 0.271374 0.282774 0.050 Uiso 0.612(12) 1 calc R U P B 2
H2B_114 H 0.919863 0.243015 0.348866 0.050 Uiso 0.612(12) 1 calc R U P B 2
C3_114 C 0.9361(2) 0.1306(9) 0.2895(4) 0.0475(15) Uani 0.612(12) 1 d D U P B 2
H3A_114 H 0.923384 0.104534 0.250241 0.057 Uiso 0.612(12) 1 calc R U P B 2
H3B_114 H 0.935823 0.059257 0.316976 0.057 Uiso 0.612(12) 1 calc R U P B 2
C4_114 C 0.9712(2) 0.1659(8) 0.2895(5) 0.0444(17) Uani 0.612(12) 1 d D U P B 2
H4A_114 H 0.986594 0.148328 0.327749 0.053 Uiso 0.612(12) 1 calc R U P B 2
H4B_114 H 0.978551 0.117860 0.259131 0.053 Uiso 0.612(12) 1 calc R U P B 2
C5_114 C 0.9688(3) 0.3078(9) 0.2766(6) 0.0386(15) Uani 0.612(12) 1 d D U P B 2
H5A_114 H 0.990434 0.350316 0.291849 0.046 Uiso 0.612(12) 1 calc R U P B 2
H5B_114 H 0.961332 0.323442 0.234298 0.046 Uiso 0.612(12) 1 calc R U P B 2
O1_15 O 0.9130(2) 0.5825(19) 0.2152(4) 0.0377(16) Uani 0.445(3) 1 d D U P B 1
C2_15 C 0.87950(16) 0.6279(7) 0.1931(3) 0.0526(13) Uani 0.445(3) 1 d D U P B 1
H2A_15 H 0.878374 0.722278 0.198002 0.063 Uiso 0.445(3) 1 calc R U P B 1
H2B_15 H 0.864656 0.585990 0.213924 0.063 Uiso 0.445(3) 1 calc R U P B 1
C3_15 C 0.86973(17) 0.5928(11) 0.1299(3) 0.0462(15) Uani 0.445(3) 1 d D U P B 1
H3A_15 H 0.852306 0.650766 0.107621 0.055 Uiso 0.445(3) 1 calc R U P B 1
H3B_15 H 0.861988 0.502522 0.124101 0.055 Uiso 0.445(3) 1 calc R U P B 1
C4_15 C 0.90175(18) 0.6112(12) 0.1128(4) 0.0421(15) Uani 0.445(3) 1 d D U P B 1
H4A_15 H 0.904073 0.701241 0.100810 0.050 Uiso 0.445(3) 1 calc R U P B 1
H4B_15 H 0.902968 0.552929 0.080510 0.050 Uiso 0.445(3) 1 calc R U P B 1
C5_15 C 0.92829(14) 0.5781(6) 0.1676(2) 0.0433(10) Uani 0.445(3) 1 d D U P B 1
H5A_15 H 0.937258 0.491001 0.164240 0.052 Uiso 0.445(3) 1 calc R U P B 1
H5B_15 H 0.946588 0.640990 0.173696 0.052 Uiso 0.445(3) 1 calc R U P B 1
O1_115 O 0.9165(3) 0.593(3) 0.2177(5) 0.0381(18) Uani 0.360(3) 1 d D U P B 2
C2_115 C 0.88596(18) 0.5800(9) 0.1744(3) 0.0430(13) Uani 0.360(3) 1 d D U P B 2
H2A_115 H 0.869496 0.641752 0.181739 0.052 Uiso 0.360(3) 1 calc R U P B 2
H2B_115 H 0.877158 0.491681 0.174964 0.052 Uiso 0.360(3) 1 calc R U P B 2
C3_115 C 0.8928(2) 0.6069(14) 0.1171(4) 0.0433(18) Uani 0.360(3) 1 d D U P B 2
H3A_115 H 0.888109 0.698007 0.105617 0.052 Uiso 0.360(3) 1 calc R U P B 2
H3B_115 H 0.879519 0.550544 0.086412 0.052 Uiso 0.360(3) 1 calc R U P B 2
C4_115 C 0.92968(19) 0.5774(6) 0.1277(3) 0.0466(13) Uani 0.360(3) 1 d D U P B 2
H4A_115 H 0.933570 0.484419 0.123103 0.056 Uiso 0.360(3) 1 calc R U P B 2
H4B_115 H 0.939689 0.627095 0.100997 0.056 Uiso 0.360(3) 1 calc R U P B 2
C5_115 C 0.94296(17) 0.6202(7) 0.1898(3) 0.0414(12) Uani 0.360(3) 1 d D U P B 2
H5A_115 H 0.963111 0.571385 0.208719 0.050 Uiso 0.360(3) 1 calc R U P B 2
H5B_115 H 0.948262 0.713265 0.191715 0.050 Uiso 0.360(3) 1 calc R U P B 2
O1_215 O 0.9110(4) 0.606(2) 0.2202(6) 0.040(2) Uani 0.195(3) 1 d D U P B 3
C2_215 C 0.8785(3) 0.5620(16) 0.1895(6) 0.041(2) Uani 0.195(3) 1 d D U P B 3
H2A_215 H 0.861237 0.611537 0.201781 0.049 Uiso 0.195(3) 1 calc R U P B 3
H2B_215 H 0.875794 0.469574 0.197455 0.049 Uiso 0.195(3) 1 calc R U P B 3
C3_215 C 0.8759(4) 0.583(3) 0.1254(7) 0.046(2) Uani 0.195(3) 1 d D U P B 3
H3A_215 H 0.864308 0.510314 0.102031 0.055 Uiso 0.195(3) 1 calc R U P B 3
H3B_215 H 0.863749 0.663714 0.111675 0.055 Uiso 0.195(3) 1 calc R U P B 3
C4_215 C 0.9109(4) 0.5920(18) 0.1209(6) 0.043(2) Uani 0.195(3) 1 d D U P B 3
H4A_215 H 0.912696 0.644494 0.087187 0.052 Uiso 0.195(3) 1 calc R U P B 3
H4B_215 H 0.920489 0.505714 0.118449 0.052 Uiso 0.195(3) 1 calc R U P B 3
C5_215 C 0.9270(3) 0.6591(13) 0.1788(5) 0.0477(18) Uani 0.195(3) 1 d D U P B 3
H5A_215 H 0.950986 0.641223 0.190606 0.057 Uiso 0.195(3) 1 calc R U P B 3
H5B_215 H 0.923648 0.753407 0.175369 0.057 Uiso 0.195(3) 1 calc R U P B 3
O1_16 O 0.9616(3) 0.6516(10) 0.3376(5) 0.0396(17) Uani 0.458(19) 1 d D U P B 1
C2_16 C 0.9607(2) 0.7906(8) 0.3328(5) 0.0458(17) Uani 0.458(19) 1 d D U P B 1
H2A_16 H 0.944828 0.827192 0.353005 0.055 Uiso 0.458(19) 1 calc R U P B 1
H2B_16 H 0.953992 0.817193 0.291481 0.055 Uiso 0.458(19) 1 calc R U P B 1
C3_16 C 0.9953(3) 0.8359(12) 0.3610(6) 0.0365(18) Uani 0.458(19) 1 d D U P B 1
H3A_16 H 0.996050 0.882532 0.397588 0.044 Uiso 0.458(19) 1 calc R U P B 1
H3B_16 H 1.003476 0.893758 0.334653 0.044 Uiso 0.458(19) 1 calc R U P B 1
C4_16 C 1.0160(3) 0.7135(13) 0.3730(10) 0.0345(19) Uani 0.458(19) 1 d D U P B 1
H4A_16 H 1.025667 0.692646 0.340295 0.041 Uiso 0.458(19) 1 calc R U P B 1
H4B_16 H 1.033898 0.721572 0.409075 0.041 Uiso 0.458(19) 1 calc R U P B 1
C5_16 C 0.9913(4) 0.6140(15) 0.3794(9) 0.0341(18) Uani 0.458(19) 1 d D U P B 1
H5A_16 H 0.998343 0.526866 0.370860 0.041 Uiso 0.458(19) 1 calc R U P B 1
H5B_16 H 0.988060 0.614772 0.419230 0.041 Uiso 0.458(19) 1 calc R U P B 1
O1_116 O 0.9655(2) 0.6517(9) 0.3241(4) 0.0419(15) Uani 0.542(19) 1 d D U P B 2
C2_116 C 0.96372(18) 0.7868(7) 0.3110(4) 0.0456(14) Uani 0.542(19) 1 d D U P B
2
H2A_116 H 0.943159 0.823786 0.317358 0.055 Uiso 0.542(19) 1 calc R U P B 2
H2B_116 H 0.963738 0.800610 0.269813 0.055 Uiso 0.542(19) 1 calc R U P B 2
C3_116 C 0.9930(3) 0.8504(10) 0.3499(5) 0.0390(17) Uani 0.542(19) 1 d D U P B 2
H3A_116 H 0.986858 0.896593 0.382029 0.047 Uiso 0.542(19) 1 calc R U P B 2
H3B_116 H 1.003330 0.911959 0.328116 0.047 Uiso 0.542(19) 1 calc R U P B 2
C4_116 C 1.0160(3) 0.7378(11) 0.3729(8) 0.0335(16) Uani 0.542(19) 1 d D U P B 2
H4A_116 H 1.029676 0.715400 0.345868 0.040 Uiso 0.542(19) 1 calc R U P B 2
H4B_116 H 1.030658 0.756920 0.411652 0.040 Uiso 0.542(19) 1 calc R U P B 2
C5_116 C 0.9919(4) 0.6322(13) 0.3759(8) 0.0369(18) Uani 0.542(19) 1 d D U P B 2
H5A_116 H 1.002106 0.546249 0.375565 0.044 Uiso 0.542(19) 1 calc R U P B 2
H5B_116 H 0.983791 0.640295 0.411296 0.044 Uiso 0.542(19) 1 calc R U P B 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1_1 O1_71 1.88(2) . ?
Li1_1 O1_61 1.904(17) . ?
Li1_1 O1_51 1.904(10) . ?
Li1_1 O1_1 1.913(3) . ?
Li1_1 O1_7 1.928(11) . ?
Li1_1 O1_5 1.937(16) . ?
Li1_1 O1_6 1.986(16) . ?
Li2_1 O1_10 1.720(17) . ?
Li2_1 O1_9 1.901(15) . ?
Li2_1 O1_8 1.917(9) . ?
Li2_1 O6_1 1.919(4) . ?
Li2_1 O1_91 1.928(11) . ?
Li2_1 O1_81 1.957(5) . ?
Li2_1 O1_110 1.975(6) . ?
Cr1_1 C1_1 1.7830(18) . ?
Cr1_1 C3_1 1.8179(19) . ?
Cr1_1 C2_1 1.8181(18) . ?
Cr1_1 C16_3 2.2798(16) . ?
Cr1_1 C11_3 2.3018(16) . ?
Cr1_1 C5_3 2.3496(16) . ?
Cr1_1 C10_3 2.3538(16) . ?
Cr1_1 B1_3 2.3606(19) . ?
Cr1_1 B2_3 2.3918(18) . ?
Cr2_1 C6_1 1.7786(19) . ?
Cr2_1 C4_1 1.811(2) . ?
Cr2_1 C5_1 1.8119(19) . ?
Cr2_1 C16_3 2.2901(16) . ?
Cr2_1 C11_3 2.2914(17) . ?
Cr2_1 B1_3 2.3616(18) . ?
Cr2_1 B2_3 2.3645(19) . ?
Cr2_1 C5_3 2.3688(16) . ?
Cr2_1 C10_3 2.3778(16) . ?
O1_1 C1_1 1.192(2) . ?
O2_1 C2_1 1.171(2) . ?
O3_1 C3_1 1.170(2) . ?
O4_1 C4_1 1.174(2) . ?
O5_1 C5_1 1.175(2) . ?
O6_1 C6_1 1.191(2) . ?
Li1_2 O1_112 1.836(13) . ?
Li1_2 O1_11 1.893(10) . ?
Li1_2 O1_113 1.904(9) . ?
Li1_2 O2_2 1.938(4) . ?
Li1_2 O1_12 1.947(6) . ?
Li1_2 O1_13 1.948(7) . ?
Li1_2 O1_213 2.00(2) . ?
Li1_2 O1_111 1.998(16) . ?
Li2_2 O1_14 1.798(17) . ?
Li2_2 O1_115 1.891(14) . ?
Li2_2 O1_215 1.904(17) . ?
Li2_2 O6_2 1.905(4) . ?
Li2_2 O1_16 1.910(11) . ?
Li2_2 O1_15 1.921(11) . ?
Li2_2 O1_116 1.940(10) . ?
Li2_2 O1_114 1.995(11) . ?
Cr1_2 C2_2 1.7792(18) . ?
Cr1_2 C3_2 1.813(2) . ?
Cr1_2 C1_2 1.8160(18) . ?
Cr1_2 C10_4 2.2814(16) . ?
Cr1_2 C5_4 2.2852(17) . ?
Cr1_2 B1_4 2.3699(19) . ?
Cr1_2 B2_4 2.3700(19) . ?
Cr1_2 C16_4 2.3893(16) . ?
Cr1_2 C11_4 2.3940(17) . ?
Cr2_2 C6_2 1.774(2) . ?
Cr2_2 C4_22 1.790(9) . ?
Cr2_2 C5_2 1.820(2) . ?
Cr2_2 C4_21 1.848(8) . ?
Cr2_2 C10_4 2.2824(16) . ?
Cr2_2 C5_4 2.2863(17) . ?
Cr2_2 C11_4 2.3578(18) . ?
Cr2_2 C16_4 2.3585(17) . ?
Cr2_2 B2_4 2.371(2) . ?
Cr2_2 B1_4 2.3722(19) . ?
O1_2 C1_2 1.174(2) . ?
O2_2 C2_2 1.190(2) . ?
O3_2 C3_2 1.178(2) . ?
C4_21 O4_21 1.179(8) . ?
C4_22 O4_22 1.170(9) . ?
O5_2 C5_2 1.166(2) . ?
O6_2 C6_2 1.191(3) . ?
B1_3 C16_3 1.551(2) . ?
B1_3 C5_3 1.554(2) . ?
B1_3 C3_3 1.594(2) . ?
B2_3 C11_3 1.546(2) . ?
B2_3 C10_3 1.556(2) . ?
B2_3 C4_3 1.597(2) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 C10_3 1.447(2) . ?
C5_3 C6_3 1.448(2) . ?
C6_3 C7_3 1.362(2) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.443(2) . ?
C7_3 C17_3 1.504(2) . ?
C8_3 C9_3 1.360(2) . ?
C8_3 C18_3 1.510(2) . ?
C9_3 C10_3 1.447(2) . ?
C9_3 H9_3 0.9500 . ?
C11_3 C12_3 1.450(2) . ?
C11_3 C16_3 1.464(2) . ?
C12_3 C13_3 1.350(2) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.453(2) . ?
C13_3 C20_3 1.508(2) . ?
C14_3 C15_3 1.348(2) . ?
C14_3 C19_3 1.508(2) . ?
C15_3 C16_3 1.448(2) . ?
C15_3 H15_3 0.9500 . ?
C17_3 H17A_3 0.9800 . ?
C17_3 H17B_3 0.9800 . ?
C17_3 H17C_3 0.9800 . ?
C18_3 H18A_3 0.9800 . ?
C18_3 H18B_3 0.9800 . ?
C18_3 H18C_3 0.9800 . ?
C19_3 H19A_3 0.9800 . ?
C19_3 H19B_3 0.9800 . ?
C19_3 H19C_3 0.9800 . ?
C20_3 H20A_3 0.9800 . ?
C20_3 H20B_3 0.9800 . ?
C20_3 H20C_3 0.9800 . ?
B1_4 C5_4 1.548(2) . ?
B1_4 C16_4 1.551(3) . ?
B1_4 C3_4 1.596(2) . ?
B2_4 C10_4 1.545(3) . ?
B2_4 C11_4 1.555(2) . ?
B2_4 C4_4 1.591(2) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 C6_4 1.453(2) . ?
C5_4 C10_4 1.468(2) . ?
C6_4 C7_4 1.351(2) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.456(2) . ?
C7_4 C17_4 1.509(2) . ?
C8_4 C9_4 1.351(2) . ?
C8_4 C18_4 1.506(2) . ?
C9_4 C10_4 1.452(2) . ?
C9_4 H9_4 0.9500 . ?
C11_4 C12_4 1.444(2) . ?
C11_4 C16_4 1.447(2) . ?
C12_4 C13_4 1.360(2) . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.445(2) . ?
C13_4 C20_4 1.506(2) . ?
C14_4 C15_4 1.357(2) . ?
C14_4 C19_4 1.511(2) . ?
C15_4 C16_4 1.450(2) . ?
C15_4 H15_4 0.9500 . ?
C17_4 H17A_4 0.9800 . ?
C17_4 H17B_4 0.9800 . ?
C17_4 H17C_4 0.9800 . ?
C18_4 H18A_4 0.9800 . ?
C18_4 H18B_4 0.9800 . ?
C18_4 H18C_4 0.9800 . ?
C19_4 H19A_4 0.9800 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
O1_5 C5_5 1.435(12) . ?
O1_5 C2_5 1.442(12) . ?
C2_5 C3_5 1.491(11) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.517(10) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.504(10) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
O1_51 C5_51 1.438(8) . ?
O1_51 C2_51 1.442(8) . ?
C2_51 C3_51 1.500(7) . ?
C2_51 H2A_51 0.9900 . ?
C2_51 H2B_51 0.9900 . ?
C3_51 C4_51 1.504(7) . ?
C3_51 H3A_51 0.9900 . ?
C3_51 H3B_51 0.9900 . ?
C4_51 C5_51 1.513(6) . ?
C4_51 H4A_51 0.9900 . ?
C4_51 H4B_51 0.9900 . ?
C5_51 H5A_51 0.9900 . ?
C5_51 H5B_51 0.9900 . ?
O1_6 C2_6 1.443(9) . ?
O1_6 C5_6 1.450(10) . ?
C2_6 C3_6 1.514(9) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.492(8) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 C5_6 1.510(9) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
O1_61 C2_61 1.440(10) . ?
O1_61 C5_61 1.450(10) . ?
C2_61 C3_61 1.502(9) . ?
C2_61 H2A_61 0.9900 . ?
C2_61 H2B_61 0.9900 . ?
C3_61 C4_61 1.527(6) . ?
C3_61 H3A_61 0.9900 . ?
C3_61 H3B_61 0.9900 . ?
C4_61 C5_61 1.519(9) . ?
C4_61 H4A_61 0.9900 . ?
C4_61 H4B_61 0.9900 . ?
C5_61 H5A_61 0.9900 . ?
C5_61 H5B_61 0.9900 . ?
O1_7 C5_7 1.448(7) . ?
O1_7 C2_7 1.455(8) . ?
C2_7 C3_7 1.522(7) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.517(7) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 C5_7 1.508(7) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
C5_7 H5A_7 0.9900 . ?
C5_7 H5B_7 0.9900 . ?
O1_71 C5_71 1.446(12) . ?
O1_71 C2_71 1.450(13) . ?
C2_71 C3_71 1.512(12) . ?
C2_71 H2A_71 0.9900 . ?
C2_71 H2B_71 0.9900 . ?
C3_71 C4_71 1.511(11) . ?
C3_71 H3A_71 0.9900 . ?
C3_71 H3B_71 0.9900 . ?
C4_71 C5_71 1.506(12) . ?
C4_71 H4A_71 0.9900 . ?
C4_71 H4B_71 0.9900 . ?
C5_71 H5A_71 0.9900 . ?
C5_71 H5B_71 0.9900 . ?
O1_8 C2_8 1.423(11) . ?
O1_8 C5_8 1.428(10) . ?
C2_8 C3_8 1.480(11) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.467(10) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 C5_8 1.522(11) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5B_8 0.9900 . ?
O1_81 C5_81 1.419(5) . ?
O1_81 C2_81 1.458(5) . ?
C2_81 C3_81 1.512(5) . ?
C2_81 H2A_81 0.9900 . ?
C2_81 H2B_81 0.9900 . ?
C3_81 C4_81 1.532(6) . ?
C3_81 H3A_81 0.9900 . ?
C3_81 H3B_81 0.9900 . ?
C4_81 C5_81 1.447(6) . ?
C4_81 H4A_81 0.9900 . ?
C4_81 H4B_81 0.9900 . ?
C5_81 H5A_81 0.9900 . ?
C5_81 H5B_81 0.9900 . ?
O1_9 C2_9 1.440(11) . ?
O1_9 C5_9 1.445(12) . ?
C2_9 C3_9 1.469(9) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.504(10) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 C5_9 1.488(9) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5B_9 0.9900 . ?
O1_91 C5_91 1.424(12) . ?
O1_91 C2_91 1.446(9) . ?
C2_91 C3_91 1.477(7) . ?
C2_91 H2A_91 0.9900 . ?
C2_91 H2B_91 0.9900 . ?
C3_91 C4_91 1.523(7) . ?
C3_91 H3A_91 0.9900 . ?
C3_91 H3B_91 0.9900 . ?
C4_91 C5_91 1.481(7) . ?
C4_91 H4A_91 0.9900 . ?
C4_91 H4B_91 0.9900 . ?
C5_91 H5A_91 0.9900 . ?
C5_91 H5B_91 0.9900 . ?
O1_10 C5_10 1.436(12) . ?
O1_10 C2_10 1.439(13) . ?
C2_10 C3_10 1.490(13) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.514(13) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 C5_10 1.499(13) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5B_10 0.9900 . ?
O1_110 C5_110 1.436(5) . ?
O1_110 C2_110 1.450(5) . ?
C2_110 C3_110 1.513(5) . ?
C2_110 H2A_110 0.9900 . ?
C2_110 H2B_110 0.9900 . ?
C3_110 C4_110 1.517(5) . ?
C3_110 H3A_110 0.9900 . ?
C3_110 H3B_110 0.9900 . ?
C4_110 C5_110 1.535(5) . ?
C4_110 H4A_110 0.9900 . ?
C4_110 H4B_110 0.9900 . ?
C5_110 H5A_110 0.9900 . ?
C5_110 H5B_110 0.9900 . ?
O1_11 C2_11 1.445(7) . ?
O1_11 C5_11 1.449(7) . ?
C2_11 C3_11 1.511(8) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.527(8) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 C5_11 1.508(7) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
C5_11 H5A_11 0.9900 . ?
C5_11 H5B_11 0.9900 . ?
O1_111 C5_111 1.445(12) . ?
O1_111 C2_111 1.451(13) . ?
C2_111 C3_111 1.506(12) . ?
C2_111 H2A_111 0.9900 . ?
C2_111 H2B_111 0.9900 . ?
C3_111 C4_111 1.445(12) . ?
C3_111 H3A_111 0.9900 . ?
C3_111 H3B_111 0.9900 . ?
C4_111 C5_111 1.499(11) . ?
C4_111 H4A_111 0.9900 . ?
C4_111 H4B_111 0.9900 . ?
C5_111 H5A_111 0.9900 . ?
C5_111 H5B_111 0.9900 . ?
O1_12 C5_12 1.435(6) . ?
O1_12 C2_12 1.491(6) . ?
C2_12 C3_12 1.442(7) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.490(8) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 C5_12 1.491(8) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C5_12 H5A_12 0.9900 . ?
C5_12 H5B_12 0.9900 . ?
O1_112 C5_112 1.428(11) . ?
O1_112 C2_112 1.434(12) . ?
C2_112 C3_112 1.546(12) . ?
C2_112 H2A_112 0.9900 . ?
C2_112 H2B_112 0.9900 . ?
C3_112 C4_112 1.502(12) . ?
C3_112 H3A_112 0.9900 . ?
C3_112 H3B_112 0.9900 . ?
C4_112 C5_112 1.469(11) . ?
C4_112 H4A_112 0.9900 . ?
C4_112 H4B_112 0.9900 . ?
C5_112 H5A_112 0.9900 . ?
C5_112 H5B_112 0.9900 . ?
O1_13 C5_13 1.426(7) . ?
O1_13 C2_13 1.442(6) . ?
C2_13 C3_13 1.472(6) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 C4_13 1.507(7) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C4_13 C5_13 1.526(8) . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 0.9900 . ?
C5_13 H5A_13 0.9900 . ?
C5_13 H5B_13 0.9900 . ?
O1_113 C5_113 1.414(9) . ?
O1_113 C2_113 1.466(9) . ?
C2_113 C3_113 1.489(8) . ?
C2_113 H2A_113 0.9900 . ?
C2_113 H2B_113 0.9900 . ?
C3_113 C4_113 1.485(10) . ?
C3_113 H3A_113 0.9900 . ?
C3_113 H3B_113 0.9900 . ?
C4_113 C5_113 1.558(9) . ?
C4_113 H4A_113 0.9900 . ?
C4_113 H4B_113 0.9900 . ?
C5_113 H5A_113 0.9900 . ?
C5_113 H5B_113 0.9900 . ?
O1_213 C2_213 1.435(14) . ?
O1_213 C5_213 1.440(14) . ?
C2_213 C3_213 1.495(14) . ?
C2_213 H2A_213 0.9900 . ?
C2_213 H2B_213 0.9900 . ?
C3_213 C4_213 1.491(14) . ?
C3_213 H3A_213 0.9900 . ?
C3_213 H3B_213 0.9900 . ?
C4_213 C5_213 1.499(13) . ?
C4_213 H4A_213 0.9900 . ?
C4_213 H4B_213 0.9900 . ?
C5_213 H5A_213 0.9900 . ?
C5_213 H5B_213 0.9900 . ?
O1_14 C2_14 1.438(11) . ?
O1_14 C5_14 1.445(12) . ?
C2_14 C3_14 1.526(11) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2B_14 0.9900 . ?
C3_14 C4_14 1.524(10) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3B_14 0.9900 . ?
C4_14 C5_14 1.511(11) . ?
C4_14 H4A_14 0.9900 . ?
C4_14 H4B_14 0.9900 . ?
C5_14 H5A_14 0.9900 . ?
C5_14 H5B_14 0.9900 . ?
O1_114 C2_114 1.442(7) . ?
O1_114 C5_114 1.447(8) . ?
C2_114 C3_114 1.514(8) . ?
C2_114 H2A_114 0.9900 . ?
C2_114 H2B_114 0.9900 . ?
C3_114 C4_114 1.515(8) . ?
C3_114 H3A_114 0.9900 . ?
C3_114 H3B_114 0.9900 . ?
C4_114 C5_114 1.504(7) . ?
C4_114 H4A_114 0.9900 . ?
C4_114 H4B_114 0.9900 . ?
C5_114 H5A_114 0.9900 . ?
C5_114 H5B_114 0.9900 . ?
O1_15 C5_15 1.438(10) . ?
O1_15 C2_15 1.447(10) . ?
C2_15 C3_15 1.500(8) . ?
C2_15 H2A_15 0.9900 . ?
C2_15 H2B_15 0.9900 . ?
C3_15 C4_15 1.510(8) . ?
C3_15 H3A_15 0.9900 . ?
C3_15 H3B_15 0.9900 . ?
C4_15 C5_15 1.523(8) . ?
C4_15 H4A_15 0.9900 . ?
C4_15 H4B_15 0.9900 . ?
C5_15 H5A_15 0.9900 . ?
C5_15 H5B_15 0.9900 . ?
O1_115 C2_115 1.433(11) . ?
O1_115 C5_115 1.456(11) . ?
C2_115 C3_115 1.491(10) . ?
C2_115 H2A_115 0.9900 . ?
C2_115 H2B_115 0.9900 . ?
C3_115 C4_115 1.532(9) . ?
C3_115 H3A_115 0.9900 . ?
C3_115 H3B_115 0.9900 . ?
C4_115 C5_115 1.509(8) . ?
C4_115 H4A_115 0.9900 . ?
C4_115 H4B_115 0.9900 . ?
C5_115 H5A_115 0.9900 . ?
C5_115 H5B_115 0.9900 . ?
O1_215 C5_215 1.433(13) . ?
O1_215 C2_215 1.449(13) . ?
C2_215 C3_215 1.518(13) . ?
C2_215 H2A_215 0.9900 . ?
C2_215 H2B_215 0.9900 . ?
C3_215 C4_215 1.501(13) . ?
C3_215 H3A_215 0.9900 . ?
C3_215 H3B_215 0.9900 . ?
C4_215 C5_215 1.539(12) . ?
C4_215 H4A_215 0.9900 . ?
C4_215 H4B_215 0.9900 . ?
C5_215 H5A_215 0.9900 . ?
C5_215 H5B_215 0.9900 . ?
O1_16 C5_16 1.436(10) . ?
O1_16 C2_16 1.447(9) . ?
C2_16 C3_16 1.513(10) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.523(10) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 C5_16 1.498(11) . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4B_16 0.9900 . ?
C5_16 H5A_16 0.9900 . ?
C5_16 H5B_16 0.9900 . ?
O1_116 C2_116 1.435(8) . ?
O1_116 C5_116 1.447(9) . ?
C2_116 C3_116 1.492(9) . ?
C2_116 H2A_116 0.9900 . ?
C2_116 H2B_116 0.9900 . ?
C3_116 C4_116 1.527(9) . ?
C3_116 H3A_116 0.9900 . ?
C3_116 H3B_116 0.9900 . ?
C4_116 C5_116 1.507(9) . ?
C4_116 H4A_116 0.9900 . ?
C4_116 H4B_116 0.9900 . ?
C5_116 H5A_116 0.9900 . ?
C5_116 H5B_116 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_71 Li1_1 O1_61 111.6(9) . . ?
O1_71 Li1_1 O1_51 112.9(10) . . ?
O1_61 Li1_1 O1_51 105.8(8) . . ?
O1_71 Li1_1 O1_1 115.3(9) . . ?
O1_61 Li1_1 O1_1 105.2(8) . . ?
O1_51 Li1_1 O1_1 105.2(4) . . ?
O1_1 Li1_1 O1_7 119.1(5) . . ?
O1_1 Li1_1 O1_5 107.4(5) . . ?
O1_7 Li1_1 O1_5 104.5(8) . . ?
O1_1 Li1_1 O1_6 106.8(7) . . ?
O1_7 Li1_1 O1_6 108.7(7) . . ?
O1_5 Li1_1 O1_6 110.3(10) . . ?
O1_10 Li2_1 O1_9 115.0(7) . . ?
O1_10 Li2_1 O1_8 120.5(8) . . ?
O1_9 Li2_1 O1_8 103.6(6) . . ?
O1_10 Li2_1 O6_1 108.7(6) . . ?
O1_9 Li2_1 O6_1 111.3(6) . . ?
O1_8 Li2_1 O6_1 96.2(3) . . ?
O6_1 Li2_1 O1_91 108.1(5) . . ?
O6_1 Li2_1 O1_81 110.1(2) . . ?
O1_91 Li2_1 O1_81 110.3(5) . . ?
O6_1 Li2_1 O1_110 109.2(2) . . ?
O1_91 Li2_1 O1_110 108.7(4) . . ?
O1_81 Li2_1 O1_110 110.3(3) . . ?
C1_1 Cr1_1 C3_1 87.51(8) . . ?
C1_1 Cr1_1 C2_1 91.42(8) . . ?
C3_1 Cr1_1 C2_1 87.80(8) . . ?
C1_1 Cr1_1 C16_3 111.86(7) . . ?
C3_1 Cr1_1 C16_3 93.15(7) . . ?
C2_1 Cr1_1 C16_3 156.72(7) . . ?
C1_1 Cr1_1 C11_3 148.93(7) . . ?
C3_1 Cr1_1 C11_3 90.54(7) . . ?
C2_1 Cr1_1 C11_3 119.50(7) . . ?
C16_3 Cr1_1 C11_3 37.28(5) . . ?
C1_1 Cr1_1 C5_3 91.30(7) . . ?
C3_1 Cr1_1 C5_3 160.00(7) . . ?
C2_1 Cr1_1 C5_3 112.19(7) . . ?
C16_3 Cr1_1 C5_3 68.80(6) . . ?
C11_3 Cr1_1 C5_3 80.25(6) . . ?
C1_1 Cr1_1 C10_3 119.34(7) . . ?
C3_1 Cr1_1 C10_3 152.94(7) . . ?
C2_1 Cr1_1 C10_3 88.25(7) . . ?
C16_3 Cr1_1 C10_3 80.37(6) . . ?
C11_3 Cr1_1 C10_3 68.39(6) . . ?
C5_3 Cr1_1 C10_3 35.84(5) . . ?
C1_1 Cr1_1 B1_3 85.63(7) . . ?
C3_1 Cr1_1 B1_3 121.52(7) . . ?
C2_1 Cr1_1 B1_3 150.28(7) . . ?
C16_3 Cr1_1 B1_3 38.99(6) . . ?
C11_3 Cr1_1 B1_3 69.12(6) . . ?
C5_3 Cr1_1 B1_3 38.54(6) . . ?
C10_3 Cr1_1 B1_3 67.90(6) . . ?
C1_1 Cr1_1 B2_3 157.54(7) . . ?
C3_1 Cr1_1 B2_3 114.95(7) . . ?
C2_1 Cr1_1 B2_3 89.84(7) . . ?
C16_3 Cr1_1 B2_3 68.68(6) . . ?
C11_3 Cr1_1 B2_3 38.41(6) . . ?
C5_3 Cr1_1 B2_3 67.56(6) . . ?
C10_3 Cr1_1 B2_3 38.28(6) . . ?
B1_3 Cr1_1 B2_3 82.24(6) . . ?
C6_1 Cr2_1 C4_1 86.78(8) . . ?
C6_1 Cr2_1 C5_1 87.24(9) . . ?
C4_1 Cr2_1 C5_1 90.63(9) . . ?
C6_1 Cr2_1 C16_3 94.56(7) . . ?
C4_1 Cr2_1 C16_3 113.92(7) . . ?
C5_1 Cr2_1 C16_3 155.44(8) . . ?
C6_1 Cr2_1 C11_3 92.10(7) . . ?
C4_1 Cr2_1 C11_3 151.04(7) . . ?
C5_1 Cr2_1 C11_3 118.25(8) . . ?
C16_3 Cr2_1 C11_3 37.28(5) . . ?
C6_1 Cr2_1 B1_3 121.98(8) . . ?
C4_1 Cr2_1 B1_3 86.86(8) . . ?
C5_1 Cr2_1 B1_3 150.42(8) . . ?
C16_3 Cr2_1 B1_3 38.91(6) . . ?
C11_3 Cr2_1 B1_3 69.27(6) . . ?
C6_1 Cr2_1 B2_3 116.32(8) . . ?
C4_1 Cr2_1 B2_3 156.77(7) . . ?
C5_1 Cr2_1 B2_3 88.24(8) . . ?
C16_3 Cr2_1 B2_3 68.99(6) . . ?
C11_3 Cr2_1 B2_3 38.76(6) . . ?
B1_3 Cr2_1 B2_3 82.80(6) . . ?
C6_1 Cr2_1 C5_3 160.34(8) . . ?
C4_1 Cr2_1 C5_3 91.45(7) . . ?
C5_1 Cr2_1 C5_3 112.37(7) . . ?
C16_3 Cr2_1 C5_3 68.30(6) . . ?
C11_3 Cr2_1 C5_3 80.06(6) . . ?
B1_3 Cr2_1 C5_3 38.37(6) . . ?
B2_3 Cr2_1 C5_3 67.70(6) . . ?
C6_1 Cr2_1 C10_3 154.39(8) . . ?
C4_1 Cr2_1 C10_3 118.46(7) . . ?
C5_1 Cr2_1 C10_3 88.17(7) . . ?
C16_3 Cr2_1 C10_3 79.66(6) . . ?
C11_3 Cr2_1 C10_3 68.14(6) . . ?
B1_3 Cr2_1 C10_3 67.50(6) . . ?
B2_3 Cr2_1 C10_3 38.32(6) . . ?
C5_3 Cr2_1 C10_3 35.50(5) . . ?
C1_1 O1_1 Li1_1 144.77(16) . . ?
O1_1 C1_1 Cr1_1 178.00(15) . . ?
O2_1 C2_1 Cr1_1 179.00(19) . . ?
O3_1 C3_1 Cr1_1 178.17(17) . . ?
O4_1 C4_1 Cr2_1 177.99(17) . . ?
O5_1 C5_1 Cr2_1 178.89(19) . . ?
C6_1 O6_1 Li2_1 156.2(2) . . ?
O6_1 C6_1 Cr2_1 177.73(18) . . ?
O1_112 Li1_2 O1_113 108.7(6) . . ?
O1_112 Li1_2 O2_2 105.1(5) . . ?
O1_11 Li1_2 O2_2 124.3(5) . . ?
O1_113 Li1_2 O2_2 107.5(3) . . ?
O1_11 Li1_2 O1_12 103.0(5) . . ?
O2_2 Li1_2 O1_12 102.2(2) . . ?
O1_11 Li1_2 O1_13 118.0(4) . . ?
O2_2 Li1_2 O1_13 103.7(2) . . ?
O1_12 Li1_2 O1_13 102.3(3) . . ?
O2_2 Li1_2 O1_213 107.2(8) . . ?
O1_112 Li1_2 O1_111 102.5(10) . . ?
O1_113 Li1_2 O1_111 103.5(7) . . ?
O2_2 Li1_2 O1_111 128.5(8) . . ?
O1_14 Li2_2 O6_2 109.2(7) . . ?
O1_115 Li2_2 O6_2 109.2(4) . . ?
O1_215 Li2_2 O6_2 101.1(5) . . ?
O1_14 Li2_2 O1_16 107.1(9) . . ?
O6_2 Li2_2 O1_16 109.9(4) . . ?
O1_14 Li2_2 O1_15 112.4(10) . . ?
O6_2 Li2_2 O1_15 105.8(3) . . ?
O1_16 Li2_2 O1_15 112.4(6) . . ?
O1_115 Li2_2 O1_116 98.0(7) . . ?
O6_2 Li2_2 O1_116 120.8(4) . . ?
O1_115 Li2_2 O1_114 114.3(9) . . ?
O6_2 Li2_2 O1_114 106.2(4) . . ?
O1_116 Li2_2 O1_114 108.6(5) . . ?
C2_2 Cr1_2 C3_2 87.92(9) . . ?
C2_2 Cr1_2 C1_2 88.18(8) . . ?
C3_2 Cr1_2 C1_2 89.71(8) . . ?
C2_2 Cr1_2 C10_4 91.44(7) . . ?
C3_2 Cr1_2 C10_4 114.11(7) . . ?
C1_2 Cr1_2 C10_4 156.16(7) . . ?
C2_2 Cr1_2 C5_4 88.64(7) . . ?
C3_2 Cr1_2 C5_4 151.28(7) . . ?
C1_2 Cr1_2 C5_4 118.68(7) . . ?
C10_4 Cr1_2 C5_4 37.50(6) . . ?
C2_2 Cr1_2 B1_4 113.93(8) . . ?
C3_2 Cr1_2 B1_4 158.09(8) . . ?
C1_2 Cr1_2 B1_4 89.33(7) . . ?
C10_4 Cr1_2 B1_4 69.08(6) . . ?
C5_4 Cr1_2 B1_4 38.80(6) . . ?
C2_2 Cr1_2 B2_4 120.13(7) . . ?
C3_2 Cr1_2 B2_4 88.15(8) . . ?
C1_2 Cr1_2 B2_4 151.48(8) . . ?
C10_4 Cr1_2 B2_4 38.73(6) . . ?
C5_4 Cr1_2 B2_4 69.16(6) . . ?
B1_4 Cr1_2 B2_4 82.35(7) . . ?
C2_2 Cr1_2 C16_4 151.93(7) . . ?
C3_2 Cr1_2 C16_4 120.06(8) . . ?
C1_2 Cr1_2 C16_4 89.68(7) . . ?
C10_4 Cr1_2 C16_4 79.56(6) . . ?
C5_4 Cr1_2 C16_4 68.03(6) . . ?
B1_4 Cr1_2 C16_4 38.04(6) . . ?
B2_4 Cr1_2 C16_4 67.13(6) . . ?
C2_2 Cr1_2 C11_4 158.00(7) . . ?
C3_2 Cr1_2 C11_4 93.42(8) . . ?
C1_2 Cr1_2 C11_4 113.77(7) . . ?
C10_4 Cr1_2 C11_4 67.97(6) . . ?
C5_4 Cr1_2 C11_4 79.68(6) . . ?
B1_4 Cr1_2 C11_4 67.09(6) . . ?
B2_4 Cr1_2 C11_4 38.11(6) . . ?
C16_4 Cr1_2 C11_4 35.21(5) . . ?
C6_2 Cr2_2 C4_22 83.2(2) . . ?
C6_2 Cr2_2 C5_2 86.66(9) . . ?
C4_22 Cr2_2 C5_2 89.9(4) . . ?
C6_2 Cr2_2 C4_21 98.1(2) . . ?
C5_2 Cr2_2 C4_21 86.2(4) . . ?
C6_2 Cr2_2 C10_4 117.14(9) . . ?
C4_22 Cr2_2 C10_4 159.7(2) . . ?
C5_2 Cr2_2 C10_4 91.78(7) . . ?
C4_21 Cr2_2 C10_4 144.59(19) . . ?
C6_2 Cr2_2 C5_4 154.58(9) . . ?
C4_22 Cr2_2 C5_4 122.2(2) . . ?
C5_2 Cr2_2 C5_4 92.01(8) . . ?
C4_21 Cr2_2 C5_4 107.2(2) . . ?
C10_4 Cr2_2 C5_4 37.48(5) . . ?
C6_2 Cr2_2 C11_4 90.72(8) . . ?
C4_22 Cr2_2 C11_4 113.1(4) . . ?
C5_2 Cr2_2 C11_4 156.34(7) . . ?
C4_21 Cr2_2 C11_4 117.4(4) . . ?
C10_4 Cr2_2 C11_4 68.58(6) . . ?
C5_4 Cr2_2 C11_4 80.42(6) . . ?
C6_2 Cr2_2 C16_4 116.17(8) . . ?
C4_22 Cr2_2 C16_4 90.5(4) . . ?
C5_2 Cr2_2 C16_4 157.04(8) . . ?
C4_21 Cr2_2 C16_4 88.1(3) . . ?
C10_4 Cr2_2 C16_4 80.19(6) . . ?
C5_4 Cr2_2 C16_4 68.55(6) . . ?
C11_4 Cr2_2 C16_4 35.72(6) . . ?
C6_2 Cr2_2 B2_4 89.15(9) . . ?
C4_22 Cr2_2 B2_4 150.6(4) . . ?
C5_2 Cr2_2 B2_4 117.98(8) . . ?
C4_21 Cr2_2 B2_4 155.2(4) . . ?
C10_4 Cr2_2 B2_4 38.71(6) . . ?
C5_4 Cr2_2 B2_4 69.11(6) . . ?
C11_4 Cr2_2 B2_4 38.40(6) . . ?
C16_4 Cr2_2 B2_4 67.60(6) . . ?
C6_2 Cr2_2 B1_4 154.28(8) . . ?
C4_22 Cr2_2 B1_4 92.5(3) . . ?
C5_2 Cr2_2 B1_4 118.77(8) . . ?
C4_21 Cr2_2 B1_4 81.1(3) . . ?
C10_4 Cr2_2 B1_4 69.02(6) . . ?
C5_4 Cr2_2 B1_4 38.77(6) . . ?
C11_4 Cr2_2 B1_4 67.64(6) . . ?
C16_4 Cr2_2 B1_4 38.28(6) . . ?
B2_4 Cr2_2 B1_4 82.27(7) . . ?
O1_2 C1_2 Cr1_2 178.16(17) . . ?
C2_2 O2_2 Li1_2 146.92(17) . . ?
O2_2 C2_2 Cr1_2 178.83(17) . . ?
O3_2 C3_2 Cr1_2 177.01(19) . . ?
O4_21 C4_21 Cr2_2 177.0(10) . . ?
O4_22 C4_22 Cr2_2 177.8(7) . . ?
O5_2 C5_2 Cr2_2 178.59(19) . . ?
C6_2 O6_2 Li2_2 147.27(19) . . ?
O6_2 C6_2 Cr2_2 179.0(2) . . ?
C16_3 B1_3 C5_3 114.82(14) . . ?
C16_3 B1_3 C3_3 123.61(15) . . ?
C5_3 B1_3 C3_3 121.56(15) . . ?
C16_3 B1_3 Cr1_1 67.69(9) . . ?
C5_3 B1_3 Cr1_1 70.35(9) . . ?
C3_3 B1_3 Cr1_1 130.94(12) . . ?
C16_3 B1_3 Cr2_1 68.06(9) . . ?
C5_3 B1_3 Cr2_1 71.07(9) . . ?
C3_3 B1_3 Cr2_1 131.17(12) . . ?
Cr1_1 B1_3 Cr2_1 97.87(7) . . ?
C11_3 B2_3 C10_3 114.99(14) . . ?
C11_3 B2_3 C4_3 124.52(15) . . ?
C10_3 B2_3 C4_3 120.49(14) . . ?
C11_3 B2_3 Cr2_1 68.07(9) . . ?
C10_3 B2_3 Cr2_1 71.30(9) . . ?
C4_3 B2_3 Cr2_1 130.80(12) . . ?
C11_3 B2_3 Cr1_1 67.64(9) . . ?
C10_3 B2_3 Cr1_1 69.54(9) . . ?
C4_3 B2_3 Cr1_1 132.28(12) . . ?
Cr2_1 B2_3 Cr1_1 96.92(7) . . ?
B1_3 C3_3 H3A_3 109.5 . . ?
B1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
B1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
B2_3 C4_3 H4A_3 109.5 . . ?
B2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
B2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C10_3 C5_3 C6_3 116.91(14) . . ?
C10_3 C5_3 B1_3 122.58(14) . . ?
C6_3 C5_3 B1_3 120.51(14) . . ?
C10_3 C5_3 Cr1_1 72.24(9) . . ?
C6_3 C5_3 Cr1_1 130.30(11) . . ?
B1_3 C5_3 Cr1_1 71.11(9) . . ?
C10_3 C5_3 Cr2_1 72.59(9) . . ?
C6_3 C5_3 Cr2_1 131.73(11) . . ?
B1_3 C5_3 Cr2_1 70.57(9) . . ?
Cr1_1 C5_3 Cr2_1 97.97(6) . . ?
C7_3 C6_3 C5_3 124.04(15) . . ?
C7_3 C6_3 H6_3 118.0 . . ?
C5_3 C6_3 H6_3 118.0 . . ?
C6_3 C7_3 C8_3 118.77(15) . . ?
C6_3 C7_3 C17_3 120.88(15) . . ?
C8_3 C7_3 C17_3 120.34(15) . . ?
C9_3 C8_3 C7_3 119.34(15) . . ?
C9_3 C8_3 C18_3 120.78(16) . . ?
C7_3 C8_3 C18_3 119.88(15) . . ?
C8_3 C9_3 C10_3 123.68(15) . . ?
C8_3 C9_3 H9_3 118.2 . . ?
C10_3 C9_3 H9_3 118.2 . . ?
C9_3 C10_3 C5_3 117.26(14) . . ?
C9_3 C10_3 B2_3 120.02(14) . . ?
C5_3 C10_3 B2_3 122.72(14) . . ?
C9_3 C10_3 Cr1_1 130.31(11) . . ?
C5_3 C10_3 Cr1_1 71.93(9) . . ?
B2_3 C10_3 Cr1_1 72.18(9) . . ?
C9_3 C10_3 Cr2_1 132.08(11) . . ?
C5_3 C10_3 Cr2_1 71.91(9) . . ?
B2_3 C10_3 Cr2_1 70.38(9) . . ?
Cr1_1 C10_3 Cr2_1 97.60(6) . . ?
C12_3 C11_3 C16_3 116.44(14) . . ?
C12_3 C11_3 B2_3 121.30(14) . . ?
C16_3 C11_3 B2_3 122.25(14) . . ?
C12_3 C11_3 Cr2_1 130.20(12) . . ?
C16_3 C11_3 Cr2_1 71.31(9) . . ?
B2_3 C11_3 Cr2_1 73.18(9) . . ?
C12_3 C11_3 Cr1_1 127.86(12) . . ?
C16_3 C11_3 Cr1_1 70.55(9) . . ?
B2_3 C11_3 Cr1_1 73.94(9) . . ?
Cr2_1 C11_3 Cr1_1 101.63(6) . . ?
C13_3 C12_3 C11_3 124.00(15) . . ?
C13_3 C12_3 H12_3 118.0 . . ?
C11_3 C12_3 H12_3 118.0 . . ?
C12_3 C13_3 C14_3 119.41(16) . . ?
C12_3 C13_3 C20_3 121.55(16) . . ?
C14_3 C13_3 C20_3 119.01(15) . . ?
C15_3 C14_3 C13_3 119.01(15) . . ?
C15_3 C14_3 C19_3 121.09(16) . . ?
C13_3 C14_3 C19_3 119.89(15) . . ?
C14_3 C15_3 C16_3 123.97(15) . . ?
C14_3 C15_3 H15_3 118.0 . . ?
C16_3 C15_3 H15_3 118.0 . . ?
C15_3 C16_3 C11_3 117.12(14) . . ?
C15_3 C16_3 B1_3 120.26(14) . . ?
C11_3 C16_3 B1_3 122.61(14) . . ?
C15_3 C16_3 Cr1_1 127.11(11) . . ?
C11_3 C16_3 Cr1_1 72.18(9) . . ?
B1_3 C16_3 Cr1_1 73.32(9) . . ?
C15_3 C16_3 Cr2_1 130.44(11) . . ?
C11_3 C16_3 Cr2_1 71.41(9) . . ?
B1_3 C16_3 Cr2_1 73.04(9) . . ?
Cr1_1 C16_3 Cr2_1 102.35(6) . . ?
C7_3 C17_3 H17A_3 109.5 . . ?
C7_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
C7_3 C17_3 H17C_3 109.5 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?
C8_3 C18_3 H18A_3 109.5 . . ?
C8_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 109.5 . . ?
C8_3 C18_3 H18C_3 109.5 . . ?
H18A_3 C18_3 H18C_3 109.5 . . ?
H18B_3 C18_3 H18C_3 109.5 . . ?
C14_3 C19_3 H19A_3 109.5 . . ?
C14_3 C19_3 H19B_3 109.5 . . ?
H19A_3 C19_3 H19B_3 109.5 . . ?
C14_3 C19_3 H19C_3 109.5 . . ?
H19A_3 C19_3 H19C_3 109.5 . . ?
H19B_3 C19_3 H19C_3 109.5 . . ?
C13_3 C20_3 H20A_3 109.5 . . ?
C13_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
C13_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
C5_4 B1_4 C16_4 115.15(14) . . ?
C5_4 B1_4 C3_4 124.00(15) . . ?
C16_4 B1_4 C3_4 120.84(15) . . ?
C5_4 B1_4 Cr1_2 67.64(9) . . ?
C16_4 B1_4 Cr1_2 71.65(9) . . ?
C3_4 B1_4 Cr1_2 131.31(13) . . ?
C5_4 B1_4 Cr2_2 67.62(9) . . ?
C16_4 B1_4 Cr2_2 70.38(9) . . ?
C3_4 B1_4 Cr2_2 131.13(13) . . ?
Cr1_2 B1_4 Cr2_2 97.54(7) . . ?
C10_4 B2_4 C11_4 115.02(14) . . ?
C10_4 B2_4 C4_4 124.03(15) . . ?
C11_4 B2_4 C4_4 120.94(16) . . ?
C10_4 B2_4 Cr1_2 67.53(9) . . ?
C11_4 B2_4 Cr1_2 71.78(9) . . ?
C4_4 B2_4 Cr1_2 131.55(13) . . ?
C10_4 B2_4 Cr2_2 67.53(9) . . ?
C11_4 B2_4 Cr2_2 70.32(10) . . ?
C4_4 B2_4 Cr2_2 130.86(13) . . ?
Cr1_2 B2_4 Cr2_2 97.55(7) . . ?
B1_4 C3_4 H3A_4 109.5 . . ?
B1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
B1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
B2_4 C4_4 H4A_4 109.5 . . ?
B2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
B2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C6_4 C5_4 C10_4 116.66(14) . . ?
C6_4 C5_4 B1_4 121.34(14) . . ?
C10_4 C5_4 B1_4 122.00(15) . . ?
C6_4 C5_4 Cr1_2 128.23(12) . . ?
C10_4 C5_4 Cr1_2 71.11(9) . . ?
B1_4 C5_4 Cr1_2 73.56(10) . . ?
C6_4 C5_4 Cr2_2 128.95(12) . . ?
C10_4 C5_4 Cr2_2 71.11(9) . . ?
B1_4 C5_4 Cr2_2 73.62(10) . . ?
Cr1_2 C5_4 Cr2_2 102.54(7) . . ?
C7_4 C6_4 C5_4 124.12(15) . . ?
C7_4 C6_4 H6_4 117.9 . . ?
C5_4 C6_4 H6_4 117.9 . . ?
C6_4 C7_4 C8_4 119.12(15) . . ?
C6_4 C7_4 C17_4 121.55(16) . . ?
C8_4 C7_4 C17_4 119.31(15) . . ?
C9_4 C8_4 C7_4 119.26(15) . . ?
C9_4 C8_4 C18_4 120.89(15) . . ?
C7_4 C8_4 C18_4 119.85(15) . . ?
C8_4 C9_4 C10_4 124.04(15) . . ?
C8_4 C9_4 H9_4 118.0 . . ?
C10_4 C9_4 H9_4 118.0 . . ?
C9_4 C10_4 C5_4 116.78(14) . . ?
C9_4 C10_4 B2_4 120.60(14) . . ?
C5_4 C10_4 B2_4 122.60(14) . . ?
C9_4 C10_4 Cr1_2 127.47(12) . . ?
C5_4 C10_4 Cr1_2 71.39(9) . . ?
B2_4 C10_4 Cr1_2 73.73(10) . . ?
C9_4 C10_4 Cr2_2 129.53(12) . . ?
C5_4 C10_4 Cr2_2 71.40(9) . . ?
B2_4 C10_4 Cr2_2 73.76(10) . . ?
Cr1_2 C10_4 Cr2_2 102.78(6) . . ?
C12_4 C11_4 C16_4 117.33(15) . . ?
C12_4 C11_4 B2_4 120.25(15) . . ?
C16_4 C11_4 B2_4 122.41(15) . . ?
C12_4 C11_4 Cr2_2 129.25(12) . . ?
C16_4 C11_4 Cr2_2 72.17(10) . . ?
B2_4 C11_4 Cr2_2 71.27(10) . . ?
C12_4 C11_4 Cr1_2 133.48(12) . . ?
C16_4 C11_4 Cr1_2 72.22(9) . . ?
B2_4 C11_4 Cr1_2 70.11(9) . . ?
Cr2_2 C11_4 Cr1_2 97.27(6) . . ?
C13_4 C12_4 C11_4 123.92(16) . . ?
C13_4 C12_4 H12_4 118.0 . . ?
C11_4 C12_4 H12_4 118.0 . . ?
C12_4 C13_4 C14_4 118.74(16) . . ?
C12_4 C13_4 C20_4 121.15(16) . . ?
C14_4 C13_4 C20_4 120.10(15) . . ?
C15_4 C14_4 C13_4 119.39(15) . . ?
C15_4 C14_4 C19_4 120.94(16) . . ?
C13_4 C14_4 C19_4 119.66(16) . . ?
C14_4 C15_4 C16_4 123.70(16) . . ?
C14_4 C15_4 H15_4 118.1 . . ?
C16_4 C15_4 H15_4 118.1 . . ?
C11_4 C16_4 C15_4 116.88(15) . . ?
C11_4 C16_4 B1_4 122.80(14) . . ?
C15_4 C16_4 B1_4 120.31(14) . . ?
C11_4 C16_4 Cr2_2 72.11(9) . . ?
C15_4 C16_4 Cr2_2 130.52(12) . . ?
B1_4 C16_4 Cr2_2 71.33(9) . . ?
C11_4 C16_4 Cr1_2 72.58(9) . . ?
C15_4 C16_4 Cr1_2 132.10(12) . . ?
B1_4 C16_4 Cr1_2 70.30(9) . . ?
Cr2_2 C16_4 Cr1_2 97.38(6) . . ?
C7_4 C17_4 H17A_4 109.5 . . ?
C7_4 C17_4 H17B_4 109.5 . . ?
H17A_4 C17_4 H17B_4 109.5 . . ?
C7_4 C17_4 H17C_4 109.5 . . ?
H17A_4 C17_4 H17C_4 109.5 . . ?
H17B_4 C17_4 H17C_4 109.5 . . ?
C8_4 C18_4 H18A_4 109.5 . . ?
C8_4 C18_4 H18B_4 109.5 . . ?
H18A_4 C18_4 H18B_4 109.5 . . ?
C8_4 C18_4 H18C_4 109.5 . . ?
H18A_4 C18_4 H18C_4 109.5 . . ?
H18B_4 C18_4 H18C_4 109.5 . . ?
C14_4 C19_4 H19A_4 109.5 . . ?
C14_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
C14_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
C13_4 C20_4 H20A_4 109.5 . . ?
C13_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
C13_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
C5_5 O1_5 C2_5 110.5(10) . . ?
C5_5 O1_5 Li1_1 131.2(11) . . ?
C2_5 O1_5 Li1_1 115.0(11) . . ?
O1_5 C2_5 C3_5 105.9(9) . . ?
O1_5 C2_5 H2A_5 110.5 . . ?
C3_5 C2_5 H2A_5 110.5 . . ?
O1_5 C2_5 H2B_5 110.5 . . ?
C3_5 C2_5 H2B_5 110.5 . . ?
H2A_5 C2_5 H2B_5 108.7 . . ?
C2_5 C3_5 C4_5 106.3(9) . . ?
C2_5 C3_5 H3A_5 110.5 . . ?
C4_5 C3_5 H3A_5 110.5 . . ?
C2_5 C3_5 H3B_5 110.5 . . ?
C4_5 C3_5 H3B_5 110.5 . . ?
H3A_5 C3_5 H3B_5 108.7 . . ?
C5_5 C4_5 C3_5 104.2(8) . . ?
C5_5 C4_5 H4A_5 110.9 . . ?
C3_5 C4_5 H4A_5 110.9 . . ?
C5_5 C4_5 H4B_5 110.9 . . ?
C3_5 C4_5 H4B_5 110.9 . . ?
H4A_5 C4_5 H4B_5 108.9 . . ?
O1_5 C5_5 C4_5 108.0(9) . . ?
O1_5 C5_5 H5A_5 110.1 . . ?
C4_5 C5_5 H5A_5 110.1 . . ?
O1_5 C5_5 H5B_5 110.1 . . ?
C4_5 C5_5 H5B_5 110.1 . . ?
H5A_5 C5_5 H5B_5 108.4 . . ?
C5_51 O1_51 C2_51 106.8(7) . . ?
C5_51 O1_51 Li1_1 126.5(7) . . ?
C2_51 O1_51 Li1_1 123.2(6) . . ?
O1_51 C2_51 C3_51 108.1(6) . . ?
O1_51 C2_51 H2A_51 110.1 . . ?
C3_51 C2_51 H2A_51 110.1 . . ?
O1_51 C2_51 H2B_51 110.1 . . ?
C3_51 C2_51 H2B_51 110.1 . . ?
H2A_51 C2_51 H2B_51 108.4 . . ?
C2_51 C3_51 C4_51 104.2(5) . . ?
C2_51 C3_51 H3A_51 110.9 . . ?
C4_51 C3_51 H3A_51 110.9 . . ?
C2_51 C3_51 H3B_51 110.9 . . ?
C4_51 C3_51 H3B_51 110.9 . . ?
H3A_51 C3_51 H3B_51 108.9 . . ?
C3_51 C4_51 C5_51 104.8(5) . . ?
C3_51 C4_51 H4A_51 110.8 . . ?
C5_51 C4_51 H4A_51 110.8 . . ?
C3_51 C4_51 H4B_51 110.8 . . ?
C5_51 C4_51 H4B_51 110.8 . . ?
H4A_51 C4_51 H4B_51 108.9 . . ?
O1_51 C5_51 C4_51 103.5(6) . . ?
O1_51 C5_51 H5A_51 111.1 . . ?
C4_51 C5_51 H5A_51 111.1 . . ?
O1_51 C5_51 H5B_51 111.1 . . ?
C4_51 C5_51 H5B_51 111.1 . . ?
H5A_51 C5_51 H5B_51 109.0 . . ?
C2_6 O1_6 C5_6 106.1(8) . . ?
C2_6 O1_6 Li1_1 125.2(11) . . ?
C5_6 O1_6 Li1_1 113.8(10) . . ?
O1_6 C2_6 C3_6 104.4(8) . . ?
O1_6 C2_6 H2A_6 110.9 . . ?
C3_6 C2_6 H2A_6 110.9 . . ?
O1_6 C2_6 H2B_6 110.9 . . ?
C3_6 C2_6 H2B_6 110.9 . . ?
H2A_6 C2_6 H2B_6 108.9 . . ?
C4_6 C3_6 C2_6 103.8(5) . . ?
C4_6 C3_6 H3A_6 111.0 . . ?
C2_6 C3_6 H3A_6 111.0 . . ?
C4_6 C3_6 H3B_6 111.0 . . ?
C2_6 C3_6 H3B_6 111.0 . . ?
H3A_6 C3_6 H3B_6 109.0 . . ?
C3_6 C4_6 C5_6 106.2(6) . . ?
C3_6 C4_6 H4A_6 110.5 . . ?
C5_6 C4_6 H4A_6 110.5 . . ?
C3_6 C4_6 H4B_6 110.5 . . ?
C5_6 C4_6 H4B_6 110.5 . . ?
H4A_6 C4_6 H4B_6 108.7 . . ?
O1_6 C5_6 C4_6 106.2(7) . . ?
O1_6 C5_6 H5A_6 110.5 . . ?
C4_6 C5_6 H5A_6 110.5 . . ?
O1_6 C5_6 H5B_6 110.5 . . ?
C4_6 C5_6 H5B_6 110.5 . . ?
H5A_6 C5_6 H5B_6 108.7 . . ?
C2_61 O1_61 C5_61 108.8(8) . . ?
C2_61 O1_61 Li1_1 124.9(13) . . ?
C5_61 O1_61 Li1_1 113.5(10) . . ?
O1_61 C2_61 C3_61 107.3(7) . . ?
O1_61 C2_61 H2A_61 110.3 . . ?
C3_61 C2_61 H2A_61 110.3 . . ?
O1_61 C2_61 H2B_61 110.3 . . ?
C3_61 C2_61 H2B_61 110.3 . . ?
H2A_61 C2_61 H2B_61 108.5 . . ?
C2_61 C3_61 C4_61 103.9(6) . . ?
C2_61 C3_61 H3A_61 111.0 . . ?
C4_61 C3_61 H3A_61 111.0 . . ?
C2_61 C3_61 H3B_61 111.0 . . ?
C4_61 C3_61 H3B_61 111.0 . . ?
H3A_61 C3_61 H3B_61 109.0 . . ?
C5_61 C4_61 C3_61 101.6(5) . . ?
C5_61 C4_61 H4A_61 111.5 . . ?
C3_61 C4_61 H4A_61 111.5 . . ?
C5_61 C4_61 H4B_61 111.5 . . ?
C3_61 C4_61 H4B_61 111.5 . . ?
H4A_61 C4_61 H4B_61 109.3 . . ?
O1_61 C5_61 C4_61 104.3(7) . . ?
O1_61 C5_61 H5A_61 110.9 . . ?
C4_61 C5_61 H5A_61 110.9 . . ?
O1_61 C5_61 H5B_61 110.9 . . ?
C4_61 C5_61 H5B_61 110.9 . . ?
H5A_61 C5_61 H5B_61 108.9 . . ?
C5_7 O1_7 C2_7 110.2(6) . . ?
C5_7 O1_7 Li1_1 124.9(8) . . ?
C2_7 O1_7 Li1_1 124.7(8) . . ?
O1_7 C2_7 C3_7 103.9(7) . . ?
O1_7 C2_7 H2A_7 111.0 . . ?
C3_7 C2_7 H2A_7 111.0 . . ?
O1_7 C2_7 H2B_7 111.0 . . ?
C3_7 C2_7 H2B_7 111.0 . . ?
H2A_7 C2_7 H2B_7 109.0 . . ?
C4_7 C3_7 C2_7 102.6(6) . . ?
C4_7 C3_7 H3A_7 111.3 . . ?
C2_7 C3_7 H3A_7 111.3 . . ?
C4_7 C3_7 H3B_7 111.3 . . ?
C2_7 C3_7 H3B_7 111.3 . . ?
H3A_7 C3_7 H3B_7 109.2 . . ?
C5_7 C4_7 C3_7 102.5(5) . . ?
C5_7 C4_7 H4A_7 111.3 . . ?
C3_7 C4_7 H4A_7 111.3 . . ?
C5_7 C4_7 H4B_7 111.3 . . ?
C3_7 C4_7 H4B_7 111.3 . . ?
H4A_7 C4_7 H4B_7 109.2 . . ?
O1_7 C5_7 C4_7 105.8(6) . . ?
O1_7 C5_7 H5A_7 110.6 . . ?
C4_7 C5_7 H5A_7 110.6 . . ?
O1_7 C5_7 H5B_7 110.6 . . ?
C4_7 C5_7 H5B_7 110.6 . . ?
H5A_7 C5_7 H5B_7 108.7 . . ?
C5_71 O1_71 C2_71 109.0(11) . . ?
C5_71 O1_71 Li1_1 118.1(14) . . ?
C2_71 O1_71 Li1_1 129.8(16) . . ?
O1_71 C2_71 C3_71 106.8(11) . . ?
O1_71 C2_71 H2A_71 110.4 . . ?
C3_71 C2_71 H2A_71 110.4 . . ?
O1_71 C2_71 H2B_71 110.4 . . ?
C3_71 C2_71 H2B_71 110.4 . . ?
H2A_71 C2_71 H2B_71 108.6 . . ?
C4_71 C3_71 C2_71 102.6(11) . . ?
C4_71 C3_71 H3A_71 111.2 . . ?
C2_71 C3_71 H3A_71 111.2 . . ?
C4_71 C3_71 H3B_71 111.2 . . ?
C2_71 C3_71 H3B_71 111.2 . . ?
H3A_71 C3_71 H3B_71 109.2 . . ?
C5_71 C4_71 C3_71 103.4(10) . . ?
C5_71 C4_71 H4A_71 111.1 . . ?
C3_71 C4_71 H4A_71 111.1 . . ?
C5_71 C4_71 H4B_71 111.1 . . ?
C3_71 C4_71 H4B_71 111.1 . . ?
H4A_71 C4_71 H4B_71 109.0 . . ?
O1_71 C5_71 C4_71 106.1(11) . . ?
O1_71 C5_71 H5A_71 110.5 . . ?
C4_71 C5_71 H5A_71 110.5 . . ?
O1_71 C5_71 H5B_71 110.5 . . ?
C4_71 C5_71 H5B_71 110.5 . . ?
H5A_71 C5_71 H5B_71 108.7 . . ?
C2_8 O1_8 C5_8 105.2(8) . . ?
C2_8 O1_8 Li2_1 113.4(7) . . ?
C5_8 O1_8 Li2_1 132.4(7) . . ?
O1_8 C2_8 C3_8 108.7(8) . . ?
O1_8 C2_8 H2A_8 110.0 . . ?
C3_8 C2_8 H2A_8 110.0 . . ?
O1_8 C2_8 H2B_8 110.0 . . ?
C3_8 C2_8 H2B_8 110.0 . . ?
H2A_8 C2_8 H2B_8 108.3 . . ?
C4_8 C3_8 C2_8 103.1(8) . . ?
C4_8 C3_8 H3A_8 111.2 . . ?
C2_8 C3_8 H3A_8 111.2 . . ?
C4_8 C3_8 H3B_8 111.2 . . ?
C2_8 C3_8 H3B_8 111.2 . . ?
H3A_8 C3_8 H3B_8 109.1 . . ?
C3_8 C4_8 C5_8 104.6(8) . . ?
C3_8 C4_8 H4A_8 110.8 . . ?
C5_8 C4_8 H4A_8 110.8 . . ?
C3_8 C4_8 H4B_8 110.8 . . ?
C5_8 C4_8 H4B_8 110.8 . . ?
H4A_8 C4_8 H4B_8 108.9 . . ?
O1_8 C5_8 C4_8 108.7(8) . . ?
O1_8 C5_8 H5A_8 109.9 . . ?
C4_8 C5_8 H5A_8 109.9 . . ?
O1_8 C5_8 H5B_8 109.9 . . ?
C4_8 C5_8 H5B_8 109.9 . . ?
H5A_8 C5_8 H5B_8 108.3 . . ?
C5_81 O1_81 C2_81 105.5(3) . . ?
C5_81 O1_81 Li2_1 119.0(3) . . ?
C2_81 O1_81 Li2_1 117.9(3) . . ?
O1_81 C2_81 C3_81 105.5(3) . . ?
O1_81 C2_81 H2A_81 110.6 . . ?
C3_81 C2_81 H2A_81 110.6 . . ?
O1_81 C2_81 H2B_81 110.6 . . ?
C3_81 C2_81 H2B_81 110.6 . . ?
H2A_81 C2_81 H2B_81 108.8 . . ?
C2_81 C3_81 C4_81 103.9(3) . . ?
C2_81 C3_81 H3A_81 111.0 . . ?
C4_81 C3_81 H3A_81 111.0 . . ?
C2_81 C3_81 H3B_81 111.0 . . ?
C4_81 C3_81 H3B_81 111.0 . . ?
H3A_81 C3_81 H3B_81 109.0 . . ?
C5_81 C4_81 C3_81 105.5(3) . . ?
C5_81 C4_81 H4A_81 110.6 . . ?
C3_81 C4_81 H4A_81 110.6 . . ?
C5_81 C4_81 H4B_81 110.6 . . ?
C3_81 C4_81 H4B_81 110.6 . . ?
H4A_81 C4_81 H4B_81 108.8 . . ?
O1_81 C5_81 C4_81 106.8(3) . . ?
O1_81 C5_81 H5A_81 110.4 . . ?
C4_81 C5_81 H5A_81 110.4 . . ?
O1_81 C5_81 H5B_81 110.4 . . ?
C4_81 C5_81 H5B_81 110.4 . . ?
H5A_81 C5_81 H5B_81 108.6 . . ?
C2_9 O1_9 C5_9 109.1(9) . . ?
C2_9 O1_9 Li2_1 125.1(9) . . ?
C5_9 O1_9 Li2_1 117.3(10) . . ?
O1_9 C2_9 C3_9 106.6(7) . . ?
O1_9 C2_9 H2A_9 110.4 . . ?
C3_9 C2_9 H2A_9 110.4 . . ?
O1_9 C2_9 H2B_9 110.4 . . ?
C3_9 C2_9 H2B_9 110.4 . . ?
H2A_9 C2_9 H2B_9 108.6 . . ?
C2_9 C3_9 C4_9 105.4(7) . . ?
C2_9 C3_9 H3A_9 110.7 . . ?
C4_9 C3_9 H3A_9 110.7 . . ?
C2_9 C3_9 H3B_9 110.7 . . ?
C4_9 C3_9 H3B_9 110.7 . . ?
H3A_9 C3_9 H3B_9 108.8 . . ?
C5_9 C4_9 C3_9 103.1(6) . . ?
C5_9 C4_9 H4A_9 111.1 . . ?
C3_9 C4_9 H4A_9 111.1 . . ?
C5_9 C4_9 H4B_9 111.1 . . ?
C3_9 C4_9 H4B_9 111.1 . . ?
H4A_9 C4_9 H4B_9 109.1 . . ?
O1_9 C5_9 C4_9 107.0(7) . . ?
O1_9 C5_9 H5A_9 110.3 . . ?
C4_9 C5_9 H5A_9 110.3 . . ?
O1_9 C5_9 H5B_9 110.3 . . ?
C4_9 C5_9 H5B_9 110.3 . . ?
H5A_9 C5_9 H5B_9 108.6 . . ?
C5_91 O1_91 C2_91 110.5(7) . . ?
C5_91 O1_91 Li2_1 128.3(6) . . ?
C2_91 O1_91 Li2_1 121.1(8) . . ?
O1_91 C2_91 C3_91 105.4(5) . . ?
O1_91 C2_91 H2A_91 110.7 . . ?
C3_91 C2_91 H2A_91 110.7 . . ?
O1_91 C2_91 H2B_91 110.7 . . ?
C3_91 C2_91 H2B_91 110.7 . . ?
H2A_91 C2_91 H2B_91 108.8 . . ?
C2_91 C3_91 C4_91 105.3(4) . . ?
C2_91 C3_91 H3A_91 110.7 . . ?
C4_91 C3_91 H3A_91 110.7 . . ?
C2_91 C3_91 H3B_91 110.7 . . ?
C4_91 C3_91 H3B_91 110.7 . . ?
H3A_91 C3_91 H3B_91 108.8 . . ?
C5_91 C4_91 C3_91 107.4(4) . . ?
C5_91 C4_91 H4A_91 110.2 . . ?
C3_91 C4_91 H4A_91 110.2 . . ?
C5_91 C4_91 H4B_91 110.2 . . ?
C3_91 C4_91 H4B_91 110.2 . . ?
H4A_91 C4_91 H4B_91 108.5 . . ?
O1_91 C5_91 C4_91 105.1(6) . . ?
O1_91 C5_91 H5A_91 110.7 . . ?
C4_91 C5_91 H5A_91 110.7 . . ?
O1_91 C5_91 H5B_91 110.7 . . ?
C4_91 C5_91 H5B_91 110.7 . . ?
H5A_91 C5_91 H5B_91 108.8 . . ?
C5_10 O1_10 C2_10 110.6(11) . . ?
C5_10 O1_10 Li2_1 124.9(11) . . ?
C2_10 O1_10 Li2_1 124.0(11) . . ?
O1_10 C2_10 C3_10 107.3(11) . . ?
O1_10 C2_10 H2A_10 110.3 . . ?
C3_10 C2_10 H2A_10 110.3 . . ?
O1_10 C2_10 H2B_10 110.3 . . ?
C3_10 C2_10 H2B_10 110.3 . . ?
H2A_10 C2_10 H2B_10 108.5 . . ?
C2_10 C3_10 C4_10 104.7(11) . . ?
C2_10 C3_10 H3A_10 110.8 . . ?
C4_10 C3_10 H3A_10 110.8 . . ?
C2_10 C3_10 H3B_10 110.8 . . ?
C4_10 C3_10 H3B_10 110.8 . . ?
H3A_10 C3_10 H3B_10 108.9 . . ?
C5_10 C4_10 C3_10 107.6(11) . . ?
C5_10 C4_10 H4A_10 110.2 . . ?
C3_10 C4_10 H4A_10 110.2 . . ?
C5_10 C4_10 H4B_10 110.2 . . ?
C3_10 C4_10 H4B_10 110.2 . . ?
H4A_10 C4_10 H4B_10 108.5 . . ?
O1_10 C5_10 C4_10 106.2(10) . . ?
O1_10 C5_10 H5A_10 110.5 . . ?
C4_10 C5_10 H5A_10 110.5 . . ?
O1_10 C5_10 H5B_10 110.5 . . ?
C4_10 C5_10 H5B_10 110.5 . . ?
H5A_10 C5_10 H5B_10 108.7 . . ?
C5_110 O1_110 C2_110 109.3(3) . . ?
C5_110 O1_110 Li2_1 122.3(3) . . ?
C2_110 O1_110 Li2_1 126.3(4) . . ?
O1_110 C2_110 C3_110 105.7(3) . . ?
O1_110 C2_110 H2A_110 110.6 . . ?
C3_110 C2_110 H2A_110 110.6 . . ?
O1_110 C2_110 H2B_110 110.6 . . ?
C3_110 C2_110 H2B_110 110.6 . . ?
H2A_110 C2_110 H2B_110 108.7 . . ?
C2_110 C3_110 C4_110 102.3(4) . . ?
C2_110 C3_110 H3A_110 111.3 . . ?
C4_110 C3_110 H3A_110 111.3 . . ?
C2_110 C3_110 H3B_110 111.3 . . ?
C4_110 C3_110 H3B_110 111.3 . . ?
H3A_110 C3_110 H3B_110 109.2 . . ?
C3_110 C4_110 C5_110 101.4(4) . . ?
C3_110 C4_110 H4A_110 111.5 . . ?
C5_110 C4_110 H4A_110 111.5 . . ?
C3_110 C4_110 H4B_110 111.5 . . ?
C5_110 C4_110 H4B_110 111.5 . . ?
H4A_110 C4_110 H4B_110 109.3 . . ?
O1_110 C5_110 C4_110 106.3(4) . . ?
O1_110 C5_110 H5A_110 110.5 . . ?
C4_110 C5_110 H5A_110 110.5 . . ?
O1_110 C5_110 H5B_110 110.5 . . ?
C4_110 C5_110 H5B_110 110.5 . . ?
H5A_110 C5_110 H5B_110 108.7 . . ?
C2_11 O1_11 C5_11 110.2(6) . . ?
C2_11 O1_11 Li1_2 123.6(7) . . ?
C5_11 O1_11 Li1_2 122.8(7) . . ?
O1_11 C2_11 C3_11 107.5(6) . . ?
O1_11 C2_11 H2A_11 110.2 . . ?
C3_11 C2_11 H2A_11 110.2 . . ?
O1_11 C2_11 H2B_11 110.2 . . ?
C3_11 C2_11 H2B_11 110.2 . . ?
H2A_11 C2_11 H2B_11 108.5 . . ?
C2_11 C3_11 C4_11 101.3(5) . . ?
C2_11 C3_11 H3A_11 111.5 . . ?
C4_11 C3_11 H3A_11 111.5 . . ?
C2_11 C3_11 H3B_11 111.5 . . ?
C4_11 C3_11 H3B_11 111.5 . . ?
H3A_11 C3_11 H3B_11 109.3 . . ?
C5_11 C4_11 C3_11 105.3(5) . . ?
C5_11 C4_11 H4A_11 110.7 . . ?
C3_11 C4_11 H4A_11 110.7 . . ?
C5_11 C4_11 H4B_11 110.7 . . ?
C3_11 C4_11 H4B_11 110.7 . . ?
H4A_11 C4_11 H4B_11 108.8 . . ?
O1_11 C5_11 C4_11 104.6(6) . . ?
O1_11 C5_11 H5A_11 110.8 . . ?
C4_11 C5_11 H5A_11 110.8 . . ?
O1_11 C5_11 H5B_11 110.8 . . ?
C4_11 C5_11 H5B_11 110.8 . . ?
H5A_11 C5_11 H5B_11 108.9 . . ?
C5_111 O1_111 C2_111 106.5(11) . . ?
C5_111 O1_111 Li1_2 134.2(13) . . ?
C2_111 O1_111 Li1_2 117.9(12) . . ?
O1_111 C2_111 C3_111 102.9(11) . . ?
O1_111 C2_111 H2A_111 111.2 . . ?
C3_111 C2_111 H2A_111 111.2 . . ?
O1_111 C2_111 H2B_111 111.2 . . ?
C3_111 C2_111 H2B_111 111.2 . . ?
H2A_111 C2_111 H2B_111 109.1 . . ?
C4_111 C3_111 C2_111 109.1(10) . . ?
C4_111 C3_111 H3A_111 109.9 . . ?
C2_111 C3_111 H3A_111 109.9 . . ?
C4_111 C3_111 H3B_111 109.9 . . ?
C2_111 C3_111 H3B_111 109.9 . . ?
H3A_111 C3_111 H3B_111 108.3 . . ?
C3_111 C4_111 C5_111 103.8(10) . . ?
C3_111 C4_111 H4A_111 111.0 . . ?
C5_111 C4_111 H4A_111 111.0 . . ?
C3_111 C4_111 H4B_111 111.0 . . ?
C5_111 C4_111 H4B_111 111.0 . . ?
H4A_111 C4_111 H4B_111 109.0 . . ?
O1_111 C5_111 C4_111 108.8(11) . . ?
O1_111 C5_111 H5A_111 109.9 . . ?
C4_111 C5_111 H5A_111 109.9 . . ?
O1_111 C5_111 H5B_111 109.9 . . ?
C4_111 C5_111 H5B_111 109.9 . . ?
H5A_111 C5_111 H5B_111 108.3 . . ?
C5_12 O1_12 C2_12 108.5(4) . . ?
C5_12 O1_12 Li1_2 128.8(4) . . ?
C2_12 O1_12 Li1_2 117.6(4) . . ?
C3_12 C2_12 O1_12 108.4(4) . . ?
C3_12 C2_12 H2A_12 110.0 . . ?
O1_12 C2_12 H2A_12 110.0 . . ?
C3_12 C2_12 H2B_12 110.0 . . ?
O1_12 C2_12 H2B_12 110.0 . . ?
H2A_12 C2_12 H2B_12 108.4 . . ?
C2_12 C3_12 C4_12 103.7(5) . . ?
C2_12 C3_12 H3A_12 111.0 . . ?
C4_12 C3_12 H3A_12 111.0 . . ?
C2_12 C3_12 H3B_12 111.0 . . ?
C4_12 C3_12 H3B_12 111.0 . . ?
H3A_12 C3_12 H3B_12 109.0 . . ?
C3_12 C4_12 C5_12 107.5(5) . . ?
C3_12 C4_12 H4A_12 110.2 . . ?
C5_12 C4_12 H4A_12 110.2 . . ?
C3_12 C4_12 H4B_12 110.2 . . ?
C5_12 C4_12 H4B_12 110.2 . . ?
H4A_12 C4_12 H4B_12 108.5 . . ?
O1_12 C5_12 C4_12 104.5(5) . . ?
O1_12 C5_12 H5A_12 110.9 . . ?
C4_12 C5_12 H5A_12 110.9 . . ?
O1_12 C5_12 H5B_12 110.9 . . ?
C4_12 C5_12 H5B_12 110.9 . . ?
H5A_12 C5_12 H5B_12 108.9 . . ?
C5_112 O1_112 C2_112 109.2(9) . . ?
C5_112 O1_112 Li1_2 119.9(8) . . ?
C2_112 O1_112 Li1_2 130.3(8) . . ?
O1_112 C2_112 C3_112 102.2(9) . . ?
O1_112 C2_112 H2A_112 111.3 . . ?
C3_112 C2_112 H2A_112 111.3 . . ?
O1_112 C2_112 H2B_112 111.3 . . ?
C3_112 C2_112 H2B_112 111.3 . . ?
H2A_112 C2_112 H2B_112 109.2 . . ?
C4_112 C3_112 C2_112 109.3(9) . . ?
C4_112 C3_112 H3A_112 109.8 . . ?
C2_112 C3_112 H3A_112 109.8 . . ?
C4_112 C3_112 H3B_112 109.8 . . ?
C2_112 C3_112 H3B_112 109.8 . . ?
H3A_112 C3_112 H3B_112 108.3 . . ?
C5_112 C4_112 C3_112 101.2(9) . . ?
C5_112 C4_112 H4A_112 111.5 . . ?
C3_112 C4_112 H4A_112 111.5 . . ?
C5_112 C4_112 H4B_112 111.5 . . ?
C3_112 C4_112 H4B_112 111.5 . . ?
H4A_112 C4_112 H4B_112 109.4 . . ?
O1_112 C5_112 C4_112 112.8(8) . . ?
O1_112 C5_112 H5A_112 109.0 . . ?
C4_112 C5_112 H5A_112 109.0 . . ?
O1_112 C5_112 H5B_112 109.0 . . ?
C4_112 C5_112 H5B_112 109.0 . . ?
H5A_112 C5_112 H5B_112 107.8 . . ?
C5_13 O1_13 C2_13 109.1(4) . . ?
C5_13 O1_13 Li1_2 124.2(5) . . ?
C2_13 O1_13 Li1_2 115.4(3) . . ?
O1_13 C2_13 C3_13 106.2(4) . . ?
O1_13 C2_13 H2A_13 110.5 . . ?
C3_13 C2_13 H2A_13 110.5 . . ?
O1_13 C2_13 H2B_13 110.5 . . ?
C3_13 C2_13 H2B_13 110.5 . . ?
H2A_13 C2_13 H2B_13 108.7 . . ?
C2_13 C3_13 C4_13 101.7(4) . . ?
C2_13 C3_13 H3A_13 111.4 . . ?
C4_13 C3_13 H3A_13 111.4 . . ?
C2_13 C3_13 H3B_13 111.4 . . ?
C4_13 C3_13 H3B_13 111.4 . . ?
H3A_13 C3_13 H3B_13 109.3 . . ?
C3_13 C4_13 C5_13 103.6(5) . . ?
C3_13 C4_13 H4A_13 111.0 . . ?
C5_13 C4_13 H4A_13 111.0 . . ?
C3_13 C4_13 H4B_13 111.0 . . ?
C5_13 C4_13 H4B_13 111.0 . . ?
H4A_13 C4_13 H4B_13 109.0 . . ?
O1_13 C5_13 C4_13 105.6(4) . . ?
O1_13 C5_13 H5A_13 110.6 . . ?
C4_13 C5_13 H5A_13 110.6 . . ?
O1_13 C5_13 H5B_13 110.6 . . ?
C4_13 C5_13 H5B_13 110.6 . . ?
H5A_13 C5_13 H5B_13 108.8 . . ?
C5_113 O1_113 C2_113 110.5(6) . . ?
C5_113 O1_113 Li1_2 124.6(6) . . ?
C2_113 O1_113 Li1_2 120.5(7) . . ?
O1_113 C2_113 C3_113 106.3(5) . . ?
O1_113 C2_113 H2A_113 110.5 . . ?
C3_113 C2_113 H2A_113 110.5 . . ?
O1_113 C2_113 H2B_113 110.5 . . ?
C3_113 C2_113 H2B_113 110.5 . . ?
H2A_113 C2_113 H2B_113 108.7 . . ?
C4_113 C3_113 C2_113 104.8(6) . . ?
C4_113 C3_113 H3A_113 110.8 . . ?
C2_113 C3_113 H3A_113 110.8 . . ?
C4_113 C3_113 H3B_113 110.8 . . ?
C2_113 C3_113 H3B_113 110.8 . . ?
H3A_113 C3_113 H3B_113 108.9 . . ?
C3_113 C4_113 C5_113 103.1(6) . . ?
C3_113 C4_113 H4A_113 111.1 . . ?
C5_113 C4_113 H4A_113 111.1 . . ?
C3_113 C4_113 H4B_113 111.1 . . ?
C5_113 C4_113 H4B_113 111.1 . . ?
H4A_113 C4_113 H4B_113 109.1 . . ?
O1_113 C5_113 C4_113 103.8(6) . . ?
O1_113 C5_113 H5A_113 111.0 . . ?
C4_113 C5_113 H5A_113 111.0 . . ?
O1_113 C5_113 H5B_113 111.0 . . ?
C4_113 C5_113 H5B_113 111.0 . . ?
H5A_113 C5_113 H5B_113 109.0 . . ?
C2_213 O1_213 C5_213 108.2(13) . . ?
C2_213 O1_213 Li1_2 117.8(13) . . ?
C5_213 O1_213 Li1_2 134.0(14) . . ?
O1_213 C2_213 C3_213 107.0(13) . . ?
O1_213 C2_213 H2A_213 110.3 . . ?
C3_213 C2_213 H2A_213 110.3 . . ?
O1_213 C2_213 H2B_213 110.3 . . ?
C3_213 C2_213 H2B_213 110.3 . . ?
H2A_213 C2_213 H2B_213 108.6 . . ?
C4_213 C3_213 C2_213 104.2(12) . . ?
C4_213 C3_213 H3A_213 110.9 . . ?
C2_213 C3_213 H3A_213 110.9 . . ?
C4_213 C3_213 H3B_213 110.9 . . ?
C2_213 C3_213 H3B_213 110.9 . . ?
H3A_213 C3_213 H3B_213 108.9 . . ?
C3_213 C4_213 C5_213 105.5(12) . . ?
C3_213 C4_213 H4A_213 110.6 . . ?
C5_213 C4_213 H4A_213 110.6 . . ?
C3_213 C4_213 H4B_213 110.6 . . ?
C5_213 C4_213 H4B_213 110.6 . . ?
H4A_213 C4_213 H4B_213 108.8 . . ?
O1_213 C5_213 C4_213 107.9(12) . . ?
O1_213 C5_213 H5A_213 110.1 . . ?
C4_213 C5_213 H5A_213 110.1 . . ?
O1_213 C5_213 H5B_213 110.1 . . ?
C4_213 C5_213 H5B_213 110.1 . . ?
H5A_213 C5_213 H5B_213 108.4 . . ?
C2_14 O1_14 C5_14 107.9(10) . . ?
C2_14 O1_14 Li2_2 119.9(14) . . ?
C5_14 O1_14 Li2_2 120.9(13) . . ?
O1_14 C2_14 C3_14 107.1(9) . . ?
O1_14 C2_14 H2A_14 110.3 . . ?
C3_14 C2_14 H2A_14 110.3 . . ?
O1_14 C2_14 H2B_14 110.3 . . ?
C3_14 C2_14 H2B_14 110.3 . . ?
H2A_14 C2_14 H2B_14 108.5 . . ?
C4_14 C3_14 C2_14 104.2(8) . . ?
C4_14 C3_14 H3A_14 110.9 . . ?
C2_14 C3_14 H3A_14 110.9 . . ?
C4_14 C3_14 H3B_14 110.9 . . ?
C2_14 C3_14 H3B_14 110.9 . . ?
H3A_14 C3_14 H3B_14 108.9 . . ?
C5_14 C4_14 C3_14 102.7(9) . . ?
C5_14 C4_14 H4A_14 111.2 . . ?
C3_14 C4_14 H4A_14 111.2 . . ?
C5_14 C4_14 H4B_14 111.2 . . ?
C3_14 C4_14 H4B_14 111.2 . . ?
H4A_14 C4_14 H4B_14 109.1 . . ?
O1_14 C5_14 C4_14 104.1(10) . . ?
O1_14 C5_14 H5A_14 110.9 . . ?
C4_14 C5_14 H5A_14 110.9 . . ?
O1_14 C5_14 H5B_14 110.9 . . ?
C4_14 C5_14 H5B_14 110.9 . . ?
H5A_14 C5_14 H5B_14 109.0 . . ?
C2_114 O1_114 C5_114 108.5(6) . . ?
C2_114 O1_114 Li2_2 119.5(9) . . ?
C5_114 O1_114 Li2_2 121.4(7) . . ?
O1_114 C2_114 C3_114 107.1(6) . . ?
O1_114 C2_114 H2A_114 110.3 . . ?
C3_114 C2_114 H2A_114 110.3 . . ?
O1_114 C2_114 H2B_114 110.3 . . ?
C3_114 C2_114 H2B_114 110.3 . . ?
H2A_114 C2_114 H2B_114 108.5 . . ?
C2_114 C3_114 C4_114 104.3(5) . . ?
C2_114 C3_114 H3A_114 110.9 . . ?
C4_114 C3_114 H3A_114 110.9 . . ?
C2_114 C3_114 H3B_114 110.9 . . ?
C4_114 C3_114 H3B_114 110.9 . . ?
H3A_114 C3_114 H3B_114 108.9 . . ?
C5_114 C4_114 C3_114 102.9(6) . . ?
C5_114 C4_114 H4A_114 111.2 . . ?
C3_114 C4_114 H4A_114 111.2 . . ?
C5_114 C4_114 H4B_114 111.2 . . ?
C3_114 C4_114 H4B_114 111.2 . . ?
H4A_114 C4_114 H4B_114 109.1 . . ?
O1_114 C5_114 C4_114 104.7(6) . . ?
O1_114 C5_114 H5A_114 110.8 . . ?
C4_114 C5_114 H5A_114 110.8 . . ?
O1_114 C5_114 H5B_114 110.8 . . ?
C4_114 C5_114 H5B_114 110.8 . . ?
H5A_114 C5_114 H5B_114 108.9 . . ?
C5_15 O1_15 C2_15 108.1(7) . . ?
C5_15 O1_15 Li2_2 132.2(7) . . ?
C2_15 O1_15 Li2_2 119.7(6) . . ?
O1_15 C2_15 C3_15 106.1(7) . . ?
O1_15 C2_15 H2A_15 110.5 . . ?
C3_15 C2_15 H2A_15 110.5 . . ?
O1_15 C2_15 H2B_15 110.5 . . ?
C3_15 C2_15 H2B_15 110.5 . . ?
H2A_15 C2_15 H2B_15 108.7 . . ?
C2_15 C3_15 C4_15 101.8(6) . . ?
C2_15 C3_15 H3A_15 111.4 . . ?
C4_15 C3_15 H3A_15 111.4 . . ?
C2_15 C3_15 H3B_15 111.4 . . ?
C4_15 C3_15 H3B_15 111.4 . . ?
H3A_15 C3_15 H3B_15 109.3 . . ?
C3_15 C4_15 C5_15 104.3(6) . . ?
C3_15 C4_15 H4A_15 110.9 . . ?
C5_15 C4_15 H4A_15 110.9 . . ?
C3_15 C4_15 H4B_15 110.9 . . ?
C5_15 C4_15 H4B_15 110.9 . . ?
H4A_15 C4_15 H4B_15 108.9 . . ?
O1_15 C5_15 C4_15 107.0(6) . . ?
O1_15 C5_15 H5A_15 110.3 . . ?
C4_15 C5_15 H5A_15 110.3 . . ?
O1_15 C5_15 H5B_15 110.3 . . ?
C4_15 C5_15 H5B_15 110.3 . . ?
H5A_15 C5_15 H5B_15 108.6 . . ?
C2_115 O1_115 C5_115 109.6(8) . . ?
C2_115 O1_115 Li2_2 130.0(10) . . ?
C5_115 O1_115 Li2_2 117.7(8) . . ?
O1_115 C2_115 C3_115 107.1(7) . . ?
O1_115 C2_115 H2A_115 110.3 . . ?
C3_115 C2_115 H2A_115 110.3 . . ?
O1_115 C2_115 H2B_115 110.3 . . ?
C3_115 C2_115 H2B_115 110.3 . . ?
H2A_115 C2_115 H2B_115 108.5 . . ?
C2_115 C3_115 C4_115 103.5(7) . . ?
C2_115 C3_115 H3A_115 111.1 . . ?
C4_115 C3_115 H3A_115 111.1 . . ?
C2_115 C3_115 H3B_115 111.1 . . ?
C4_115 C3_115 H3B_115 111.1 . . ?
H3A_115 C3_115 H3B_115 109.0 . . ?
C5_115 C4_115 C3_115 102.0(6) . . ?
C5_115 C4_115 H4A_115 111.4 . . ?
C3_115 C4_115 H4A_115 111.4 . . ?
C5_115 C4_115 H4B_115 111.4 . . ?
C3_115 C4_115 H4B_115 111.4 . . ?
H4A_115 C4_115 H4B_115 109.2 . . ?
O1_115 C5_115 C4_115 104.8(7) . . ?
O1_115 C5_115 H5A_115 110.8 . . ?
C4_115 C5_115 H5A_115 110.8 . . ?
O1_115 C5_115 H5B_115 110.8 . . ?
C4_115 C5_115 H5B_115 110.8 . . ?
H5A_115 C5_115 H5B_115 108.9 . . ?
C5_215 O1_215 C2_215 108.7(11) . . ?
C5_215 O1_215 Li2_2 131.2(12) . . ?
C2_215 O1_215 Li2_2 116.2(12) . . ?
O1_215 C2_215 C3_215 106.2(10) . . ?
O1_215 C2_215 H2A_215 110.5 . . ?
C3_215 C2_215 H2A_215 110.5 . . ?
O1_215 C2_215 H2B_215 110.5 . . ?
C3_215 C2_215 H2B_215 110.5 . . ?
H2A_215 C2_215 H2B_215 108.7 . . ?
C4_215 C3_215 C2_215 105.0(11) . . ?
C4_215 C3_215 H3A_215 110.8 . . ?
C2_215 C3_215 H3A_215 110.8 . . ?
C4_215 C3_215 H3B_215 110.8 . . ?
C2_215 C3_215 H3B_215 110.8 . . ?
H3A_215 C3_215 H3B_215 108.8 . . ?
C3_215 C4_215 C5_215 100.3(11) . . ?
C3_215 C4_215 H4A_215 111.7 . . ?
C5_215 C4_215 H4A_215 111.7 . . ?
C3_215 C4_215 H4B_215 111.7 . . ?
C5_215 C4_215 H4B_215 111.7 . . ?
H4A_215 C4_215 H4B_215 109.5 . . ?
O1_215 C5_215 C4_215 105.4(10) . . ?
O1_215 C5_215 H5A_215 110.7 . . ?
C4_215 C5_215 H5A_215 110.7 . . ?
O1_215 C5_215 H5B_215 110.7 . . ?
C4_215 C5_215 H5B_215 110.7 . . ?
H5A_215 C5_215 H5B_215 108.8 . . ?
C5_16 O1_16 C2_16 109.1(8) . . ?
C5_16 O1_16 Li2_2 125.3(9) . . ?
C2_16 O1_16 Li2_2 125.6(7) . . ?
O1_16 C2_16 C3_16 105.7(7) . . ?
O1_16 C2_16 H2A_16 110.6 . . ?
C3_16 C2_16 H2A_16 110.6 . . ?
O1_16 C2_16 H2B_16 110.6 . . ?
C3_16 C2_16 H2B_16 110.6 . . ?
H2A_16 C2_16 H2B_16 108.7 . . ?
C2_16 C3_16 C4_16 105.1(8) . . ?
C2_16 C3_16 H3A_16 110.7 . . ?
C4_16 C3_16 H3A_16 110.7 . . ?
C2_16 C3_16 H3B_16 110.7 . . ?
C4_16 C3_16 H3B_16 110.7 . . ?
H3A_16 C3_16 H3B_16 108.8 . . ?
C5_16 C4_16 C3_16 102.7(9) . . ?
C5_16 C4_16 H4A_16 111.2 . . ?
C3_16 C4_16 H4A_16 111.2 . . ?
C5_16 C4_16 H4B_16 111.2 . . ?
C3_16 C4_16 H4B_16 111.2 . . ?
H4A_16 C4_16 H4B_16 109.1 . . ?
O1_16 C5_16 C4_16 104.0(9) . . ?
O1_16 C5_16 H5A_16 111.0 . . ?
C4_16 C5_16 H5A_16 111.0 . . ?
O1_16 C5_16 H5B_16 111.0 . . ?
C4_16 C5_16 H5B_16 111.0 . . ?
H5A_16 C5_16 H5B_16 109.0 . . ?
C2_116 O1_116 C5_116 108.0(7) . . ?
C2_116 O1_116 Li2_2 122.3(6) . . ?
C5_116 O1_116 Li2_2 125.6(7) . . ?
O1_116 C2_116 C3_116 107.9(6) . . ?
O1_116 C2_116 H2A_116 110.1 . . ?
C3_116 C2_116 H2A_116 110.1 . . ?
O1_116 C2_116 H2B_116 110.1 . . ?
C3_116 C2_116 H2B_116 110.1 . . ?
H2A_116 C2_116 H2B_116 108.4 . . ?
C2_116 C3_116 C4_116 103.3(7) . . ?
C2_116 C3_116 H3A_116 111.1 . . ?
C4_116 C3_116 H3A_116 111.1 . . ?
C2_116 C3_116 H3B_116 111.1 . . ?
C4_116 C3_116 H3B_116 111.1 . . ?
H3A_116 C3_116 H3B_116 109.1 . . ?
C5_116 C4_116 C3_116 101.7(7) . . ?
C5_116 C4_116 H4A_116 111.4 . . ?
C3_116 C4_116 H4A_116 111.4 . . ?
C5_116 C4_116 H4B_116 111.4 . . ?
C3_116 C4_116 H4B_116 111.4 . . ?
H4A_116 C4_116 H4B_116 109.3 . . ?
O1_116 C5_116 C4_116 103.6(8) . . ?
O1_116 C5_116 H5A_116 111.0 . . ?
C4_116 C5_116 H5A_116 111.0 . . ?
O1_116 C5_116 H5B_116 111.0 . . ?
C4_116 C5_116 H5B_116 111.0 . . ?
H5A_116 C5_116 H5B_116 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16_3 B1_3 C5_3 C10_3 0.6(2) . . . . ?
C3_3 B1_3 C5_3 C10_3 179.71(15) . . . . ?
Cr1_1 B1_3 C5_3 C10_3 53.04(14) . . . . ?
Cr2_1 B1_3 C5_3 C10_3 -52.99(14) . . . . ?
C16_3 B1_3 C5_3 C6_3 -178.75(14) . . . . ?
C3_3 B1_3 C5_3 C6_3 0.4(2) . . . . ?
Cr1_1 B1_3 C5_3 C6_3 -126.28(14) . . . . ?
Cr2_1 B1_3 C5_3 C6_3 127.69(14) . . . . ?
C16_3 B1_3 C5_3 Cr1_1 -52.46(12) . . . . ?
C3_3 B1_3 C5_3 Cr1_1 126.67(16) . . . . ?
Cr2_1 B1_3 C5_3 Cr1_1 -106.03(5) . . . . ?
C16_3 B1_3 C5_3 Cr2_1 53.56(12) . . . . ?
C3_3 B1_3 C5_3 Cr2_1 -127.30(16) . . . . ?
Cr1_1 B1_3 C5_3 Cr2_1 106.03(5) . . . . ?
C10_3 C5_3 C6_3 C7_3 -0.3(2) . . . . ?
B1_3 C5_3 C6_3 C7_3 179.10(16) . . . . ?
Cr1_1 C5_3 C6_3 C7_3 88.7(2) . . . . ?
Cr2_1 C5_3 C6_3 C7_3 -90.4(2) . . . . ?
C5_3 C6_3 C7_3 C8_3 0.0(2) . . . . ?
C5_3 C6_3 C7_3 C17_3 178.92(15) . . . . ?
C6_3 C7_3 C8_3 C9_3 0.3(2) . . . . ?
C17_3 C7_3 C8_3 C9_3 -178.56(16) . . . . ?
C6_3 C7_3 C8_3 C18_3 179.77(16) . . . . ?
C17_3 C7_3 C8_3 C18_3 0.9(2) . . . . ?
C7_3 C8_3 C9_3 C10_3 -0.5(3) . . . . ?
C18_3 C8_3 C9_3 C10_3 -179.91(16) . . . . ?
C8_3 C9_3 C10_3 C5_3 0.3(2) . . . . ?
C8_3 C9_3 C10_3 B2_3 179.90(16) . . . . ?
C8_3 C9_3 C10_3 Cr1_1 -88.6(2) . . . . ?
C8_3 C9_3 C10_3 Cr2_1 89.9(2) . . . . ?
C6_3 C5_3 C10_3 C9_3 0.1(2) . . . . ?
B1_3 C5_3 C10_3 C9_3 -179.23(15) . . . . ?
Cr1_1 C5_3 C10_3 C9_3 -126.68(14) . . . . ?
Cr2_1 C5_3 C10_3 C9_3 128.66(14) . . . . ?
C6_3 C5_3 C10_3 B2_3 -179.52(15) . . . . ?
B1_3 C5_3 C10_3 B2_3 1.1(2) . . . . ?
Cr1_1 C5_3 C10_3 B2_3 53.68(14) . . . . ?
Cr2_1 C5_3 C10_3 B2_3 -50.97(14) . . . . ?
C6_3 C5_3 C10_3 Cr1_1 126.80(14) . . . . ?
B1_3 C5_3 C10_3 Cr1_1 -52.55(14) . . . . ?
Cr2_1 C5_3 C10_3 Cr1_1 -104.66(5) . . . . ?
C6_3 C5_3 C10_3 Cr2_1 -128.55(14) . . . . ?
B1_3 C5_3 C10_3 Cr2_1 52.11(14) . . . . ?
Cr1_1 C5_3 C10_3 Cr2_1 104.66(5) . . . . ?
C11_3 B2_3 C10_3 C9_3 178.36(14) . . . . ?
C4_3 B2_3 C10_3 C9_3 -1.0(2) . . . . ?
Cr2_1 B2_3 C10_3 C9_3 -128.00(14) . . . . ?
Cr1_1 B2_3 C10_3 C9_3 126.80(15) . . . . ?
C11_3 B2_3 C10_3 C5_3 -2.0(2) . . . . ?
C4_3 B2_3 C10_3 C5_3 178.58(15) . . . . ?
Cr2_1 B2_3 C10_3 C5_3 51.62(14) . . . . ?
Cr1_1 B2_3 C10_3 C5_3 -53.57(14) . . . . ?
C11_3 B2_3 C10_3 Cr1_1 51.55(12) . . . . ?
C4_3 B2_3 C10_3 Cr1_1 -127.85(15) . . . . ?
Cr2_1 B2_3 C10_3 Cr1_1 105.20(5) . . . . ?
C11_3 B2_3 C10_3 Cr2_1 -53.64(12) . . . . ?
C4_3 B2_3 C10_3 Cr2_1 126.96(15) . . . . ?
Cr1_1 B2_3 C10_3 Cr2_1 -105.20(5) . . . . ?
C10_3 B2_3 C11_3 C12_3 -177.42(14) . . . . ?
C4_3 B2_3 C11_3 C12_3 2.0(3) . . . . ?
Cr2_1 B2_3 C11_3 C12_3 127.26(15) . . . . ?
Cr1_1 B2_3 C11_3 C12_3 -124.92(15) . . . . ?
C10_3 B2_3 C11_3 C16_3 1.2(2) . . . . ?
C4_3 B2_3 C11_3 C16_3 -179.39(15) . . . . ?
Cr2_1 B2_3 C11_3 C16_3 -54.08(14) . . . . ?
Cr1_1 B2_3 C11_3 C16_3 53.74(14) . . . . ?
C10_3 B2_3 C11_3 Cr2_1 55.32(13) . . . . ?
C4_3 B2_3 C11_3 Cr2_1 -125.31(16) . . . . ?
Cr1_1 B2_3 C11_3 Cr2_1 107.83(5) . . . . ?
C10_3 B2_3 C11_3 Cr1_1 -52.50(13) . . . . ?
C4_3 B2_3 C11_3 Cr1_1 126.87(16) . . . . ?
Cr2_1 B2_3 C11_3 Cr1_1 -107.83(5) . . . . ?
C16_3 C11_3 C12_3 C13_3 -2.1(2) . . . . ?
B2_3 C11_3 C12_3 C13_3 176.64(16) . . . . ?
Cr2_1 C11_3 C12_3 C13_3 -89.3(2) . . . . ?
Cr1_1 C11_3 C12_3 C13_3 83.1(2) . . . . ?
C11_3 C12_3 C13_3 C14_3 2.2(3) . . . . ?
C11_3 C12_3 C13_3 C20_3 -176.14(17) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.3(3) . . . . ?
C20_3 C13_3 C14_3 C15_3 178.02(18) . . . . ?
C12_3 C13_3 C14_3 C19_3 -179.31(17) . . . . ?
C20_3 C13_3 C14_3 C19_3 -0.9(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 -1.5(3) . . . . ?
C19_3 C14_3 C15_3 C16_3 177.46(17) . . . . ?
C14_3 C15_3 C16_3 C11_3 1.5(2) . . . . ?
C14_3 C15_3 C16_3 B1_3 -177.42(16) . . . . ?
C14_3 C15_3 C16_3 Cr1_1 -86.0(2) . . . . ?
C14_3 C15_3 C16_3 Cr2_1 89.5(2) . . . . ?
C12_3 C11_3 C16_3 C15_3 0.3(2) . . . . ?
B2_3 C11_3 C16_3 C15_3 -178.46(15) . . . . ?
Cr2_1 C11_3 C16_3 C15_3 126.62(14) . . . . ?
Cr1_1 C11_3 C16_3 C15_3 -123.19(14) . . . . ?
C12_3 C11_3 C16_3 B1_3 179.14(15) . . . . ?
B2_3 C11_3 C16_3 B1_3 0.4(2) . . . . ?
Cr2_1 C11_3 C16_3 B1_3 -54.50(14) . . . . ?
Cr1_1 C11_3 C16_3 B1_3 55.69(14) . . . . ?
C12_3 C11_3 C16_3 Cr1_1 123.45(14) . . . . ?
B2_3 C11_3 C16_3 Cr1_1 -55.27(14) . . . . ?
Cr2_1 C11_3 C16_3 Cr1_1 -110.19(5) . . . . ?
C12_3 C11_3 C16_3 Cr2_1 -126.36(14) . . . . ?
B2_3 C11_3 C16_3 Cr2_1 54.92(14) . . . . ?
Cr1_1 C11_3 C16_3 Cr2_1 110.19(5) . . . . ?
C5_3 B1_3 C16_3 C15_3 177.49(14) . . . . ?
C3_3 B1_3 C16_3 C15_3 -1.6(2) . . . . ?
Cr1_1 B1_3 C16_3 C15_3 123.67(15) . . . . ?
Cr2_1 B1_3 C16_3 C15_3 -127.38(15) . . . . ?
C5_3 B1_3 C16_3 C11_3 -1.3(2) . . . . ?
C3_3 B1_3 C16_3 C11_3 179.54(15) . . . . ?
Cr1_1 B1_3 C16_3 C11_3 -55.17(14) . . . . ?
Cr2_1 B1_3 C16_3 C11_3 53.78(14) . . . . ?
C5_3 B1_3 C16_3 Cr1_1 53.83(12) . . . . ?
C3_3 B1_3 C16_3 Cr1_1 -125.29(16) . . . . ?
Cr2_1 B1_3 C16_3 Cr1_1 108.95(5) . . . . ?
C5_3 B1_3 C16_3 Cr2_1 -55.13(12) . . . . ?
C3_3 B1_3 C16_3 Cr2_1 125.76(16) . . . . ?
Cr1_1 B1_3 C16_3 Cr2_1 -108.95(5) . . . . ?
C16_4 B1_4 C5_4 C6_4 179.54(15) . . . . ?
C3_4 B1_4 C5_4 C6_4 0.6(3) . . . . ?
Cr1_2 B1_4 C5_4 C6_4 -125.15(16) . . . . ?
Cr2_2 B1_4 C5_4 C6_4 126.02(16) . . . . ?
C16_4 B1_4 C5_4 C10_4 -0.9(2) . . . . ?
C3_4 B1_4 C5_4 C10_4 -179.91(16) . . . . ?
Cr1_2 B1_4 C5_4 C10_4 54.39(14) . . . . ?
Cr2_2 B1_4 C5_4 C10_4 -54.44(14) . . . . ?
C16_4 B1_4 C5_4 Cr1_2 -55.31(13) . . . . ?
C3_4 B1_4 C5_4 Cr1_2 125.70(17) . . . . ?
Cr2_2 B1_4 C5_4 Cr1_2 -108.83(5) . . . . ?
C16_4 B1_4 C5_4 Cr2_2 53.52(13) . . . . ?
C3_4 B1_4 C5_4 Cr2_2 -125.47(17) . . . . ?
Cr1_2 B1_4 C5_4 Cr2_2 108.83(5) . . . . ?
C10_4 C5_4 C6_4 C7_4 -1.2(3) . . . . ?
B1_4 C5_4 C6_4 C7_4 178.31(16) . . . . ?
Cr1_2 C5_4 C6_4 C7_4 85.0(2) . . . . ?
Cr2_2 C5_4 C6_4 C7_4 -87.8(2) . . . . ?
C5_4 C6_4 C7_4 C8_4 1.1(3) . . . . ?
C5_4 C6_4 C7_4 C17_4 -177.58(16) . . . . ?
C6_4 C7_4 C8_4 C9_4 -0.4(2) . . . . ?
C17_4 C7_4 C8_4 C9_4 178.29(16) . . . . ?
C6_4 C7_4 C8_4 C18_4 179.93(16) . . . . ?
C17_4 C7_4 C8_4 C18_4 -1.4(2) . . . . ?
C7_4 C8_4 C9_4 C10_4 0.0(3) . . . . ?
C18_4 C8_4 C9_4 C10_4 179.65(16) . . . . ?
C8_4 C9_4 C10_4 C5_4 -0.2(2) . . . . ?
C8_4 C9_4 C10_4 B2_4 -179.01(16) . . . . ?
C8_4 C9_4 C10_4 Cr1_2 -86.5(2) . . . . ?
C8_4 C9_4 C10_4 Cr2_2 87.2(2) . . . . ?
C6_4 C5_4 C10_4 C9_4 0.8(2) . . . . ?
B1_4 C5_4 C10_4 C9_4 -178.80(15) . . . . ?
Cr1_2 C5_4 C10_4 C9_4 -123.30(14) . . . . ?
Cr2_2 C5_4 C10_4 C9_4 125.62(14) . . . . ?
C6_4 C5_4 C10_4 B2_4 179.57(16) . . . . ?
B1_4 C5_4 C10_4 B2_4 0.0(3) . . . . ?
Cr1_2 C5_4 C10_4 B2_4 55.51(15) . . . . ?
Cr2_2 C5_4 C10_4 B2_4 -55.57(15) . . . . ?
C6_4 C5_4 C10_4 Cr1_2 124.06(14) . . . . ?
B1_4 C5_4 C10_4 Cr1_2 -55.50(15) . . . . ?
Cr2_2 C5_4 C10_4 Cr1_2 -111.08(5) . . . . ?
C6_4 C5_4 C10_4 Cr2_2 -124.87(14) . . . . ?
B1_4 C5_4 C10_4 Cr2_2 55.58(15) . . . . ?
Cr1_2 C5_4 C10_4 Cr2_2 111.08(5) . . . . ?
C11_4 B2_4 C10_4 C9_4 179.81(15) . . . . ?
C4_4 B2_4 C10_4 C9_4 -1.6(3) . . . . ?
Cr1_2 B2_4 C10_4 C9_4 124.31(15) . . . . ?
Cr2_2 B2_4 C10_4 C9_4 -126.72(15) . . . . ?
C11_4 B2_4 C10_4 C5_4 1.0(2) . . . . ?
C4_4 B2_4 C10_4 C5_4 179.61(16) . . . . ?
Cr1_2 B2_4 C10_4 C5_4 -54.46(14) . . . . ?
Cr2_2 B2_4 C10_4 C5_4 54.51(14) . . . . ?
C11_4 B2_4 C10_4 Cr1_2 55.50(14) . . . . ?
C4_4 B2_4 C10_4 Cr1_2 -125.93(18) . . . . ?
Cr2_2 B2_4 C10_4 Cr1_2 108.97(5) . . . . ?
C11_4 B2_4 C10_4 Cr2_2 -53.47(14) . . . . ?
C4_4 B2_4 C10_4 Cr2_2 125.10(18) . . . . ?
Cr1_2 B2_4 C10_4 Cr2_2 -108.97(5) . . . . ?
C10_4 B2_4 C11_4 C12_4 177.20(15) . . . . ?
C4_4 B2_4 C11_4 C12_4 -1.4(3) . . . . ?
Cr1_2 B2_4 C11_4 C12_4 -129.50(16) . . . . ?
Cr2_2 B2_4 C11_4 C12_4 125.15(16) . . . . ?
C10_4 B2_4 C11_4 C16_4 -1.2(2) . . . . ?
C4_4 B2_4 C11_4 C16_4 -179.82(16) . . . . ?
Cr1_2 B2_4 C11_4 C16_4 52.09(15) . . . . ?
Cr2_2 B2_4 C11_4 C16_4 -53.26(15) . . . . ?
C10_4 B2_4 C11_4 Cr2_2 52.05(13) . . . . ?
C4_4 B2_4 C11_4 Cr2_2 -126.57(17) . . . . ?
Cr1_2 B2_4 C11_4 Cr2_2 105.35(5) . . . . ?
C10_4 B2_4 C11_4 Cr1_2 -53.30(13) . . . . ?
C4_4 B2_4 C11_4 Cr1_2 128.09(17) . . . . ?
Cr2_2 B2_4 C11_4 Cr1_2 -105.35(5) . . . . ?
C16_4 C11_4 C12_4 C13_4 -0.2(3) . . . . ?
B2_4 C11_4 C12_4 C13_4 -178.68(17) . . . . ?
Cr2_2 C11_4 C12_4 C13_4 -88.9(2) . . . . ?
Cr1_2 C11_4 C12_4 C13_4 90.7(2) . . . . ?
C11_4 C12_4 C13_4 C14_4 -1.3(3) . . . . ?
C11_4 C12_4 C13_4 C20_4 179.08(17) . . . . ?
C12_4 C13_4 C14_4 C15_4 1.5(3) . . . . ?
C20_4 C13_4 C14_4 C15_4 -178.87(17) . . . . ?
C12_4 C13_4 C14_4 C19_4 -177.90(17) . . . . ?
C20_4 C13_4 C14_4 C19_4 1.7(3) . . . . ?
C13_4 C14_4 C15_4 C16_4 -0.2(3) . . . . ?
C19_4 C14_4 C15_4 C16_4 179.15(17) . . . . ?
C12_4 C11_4 C16_4 C15_4 1.4(2) . . . . ?
B2_4 C11_4 C16_4 C15_4 179.86(16) . . . . ?
Cr2_2 C11_4 C16_4 C15_4 127.00(15) . . . . ?
Cr1_2 C11_4 C16_4 C15_4 -128.96(15) . . . . ?
C12_4 C11_4 C16_4 B1_4 -178.13(16) . . . . ?
B2_4 C11_4 C16_4 B1_4 0.3(3) . . . . ?
Cr2_2 C11_4 C16_4 B1_4 -52.55(15) . . . . ?
Cr1_2 C11_4 C16_4 B1_4 51.50(15) . . . . ?
C12_4 C11_4 C16_4 Cr2_2 -125.58(15) . . . . ?
B2_4 C11_4 C16_4 Cr2_2 52.86(15) . . . . ?
Cr1_2 C11_4 C16_4 Cr2_2 104.05(5) . . . . ?
C12_4 C11_4 C16_4 Cr1_2 130.37(15) . . . . ?
B2_4 C11_4 C16_4 Cr1_2 -51.18(15) . . . . ?
Cr2_2 C11_4 C16_4 Cr1_2 -104.05(5) . . . . ?
C14_4 C15_4 C16_4 C11_4 -1.2(3) . . . . ?
C14_4 C15_4 C16_4 B1_4 178.32(17) . . . . ?
C14_4 C15_4 C16_4 Cr2_2 87.6(2) . . . . ?
C14_4 C15_4 C16_4 Cr1_2 -91.6(2) . . . . ?
C5_4 B1_4 C16_4 C11_4 0.8(2) . . . . ?
C3_4 B1_4 C16_4 C11_4 179.78(16) . . . . ?
Cr1_2 B1_4 C16_4 C11_4 -52.48(15) . . . . ?
Cr2_2 B1_4 C16_4 C11_4 52.88(15) . . . . ?
C5_4 B1_4 C16_4 C15_4 -178.77(15) . . . . ?
C3_4 B1_4 C16_4 C15_4 0.3(3) . . . . ?
Cr1_2 B1_4 C16_4 C15_4 127.99(15) . . . . ?
Cr2_2 B1_4 C16_4 C15_4 -126.65(15) . . . . ?
C5_4 B1_4 C16_4 Cr2_2 -52.12(13) . . . . ?
C3_4 B1_4 C16_4 Cr2_2 126.90(17) . . . . ?
Cr1_2 B1_4 C16_4 Cr2_2 -105.36(5) . . . . ?
C5_4 B1_4 C16_4 Cr1_2 53.24(13) . . . . ?
C3_4 B1_4 C16_4 Cr1_2 -127.74(17) . . . . ?
Cr2_2 B1_4 C16_4 Cr1_2 105.36(5) . . . . ?
C5_5 O1_5 C2_5 C3_5 -15(3) . . . . ?
Li1_1 O1_5 C2_5 C3_5 -176.9(13) . . . . ?
O1_5 C2_5 C3_5 C4_5 22.3(19) . . . . ?
C2_5 C3_5 C4_5 C5_5 -21.0(13) . . . . ?
C2_5 O1_5 C5_5 C4_5 1(3) . . . . ?
Li1_1 O1_5 C5_5 C4_5 160(2) . . . . ?
C3_5 C4_5 C5_5 O1_5 12.2(17) . . . . ?
C5_51 O1_51 C2_51 C3_51 -23.0(15) . . . . ?
Li1_1 O1_51 C2_51 C3_51 176.9(10) . . . . ?
O1_51 C2_51 C3_51 C4_51 1.2(13) . . . . ?
C2_51 C3_51 C4_51 C5_51 19.6(9) . . . . ?
C2_51 O1_51 C5_51 C4_51 34.9(13) . . . . ?
Li1_1 O1_51 C5_51 C4_51 -165.9(11) . . . . ?
C3_51 C4_51 C5_51 O1_51 -33.7(9) . . . . ?
C5_6 O1_6 C2_6 C3_6 -37.1(17) . . . . ?
Li1_1 O1_6 C2_6 C3_6 -172.9(13) . . . . ?
O1_6 C2_6 C3_6 C4_6 32.5(12) . . . . ?
C2_6 C3_6 C4_6 C5_6 -16.0(8) . . . . ?
C2_6 O1_6 C5_6 C4_6 26.9(17) . . . . ?
Li1_1 O1_6 C5_6 C4_6 168.4(10) . . . . ?
C3_6 C4_6 C5_6 O1_6 -5.9(13) . . . . ?
C5_61 O1_61 C2_61 C3_61 -5.6(19) . . . . ?
Li1_1 O1_61 C2_61 C3_61 -144.3(13) . . . . ?
O1_61 C2_61 C3_61 C4_61 -18.0(14) . . . . ?
C2_61 C3_61 C4_61 C5_61 33.3(8) . . . . ?
C2_61 O1_61 C5_61 C4_61 27.1(18) . . . . ?
Li1_1 O1_61 C5_61 C4_61 171.0(11) . . . . ?
C3_61 C4_61 C5_61 O1_61 -37.0(13) . . . . ?
C5_7 O1_7 C2_7 C3_7 -16.4(17) . . . . ?
Li1_1 O1_7 C2_7 C3_7 159.5(10) . . . . ?
O1_7 C2_7 C3_7 C4_7 33.9(14) . . . . ?
C2_7 C3_7 C4_7 C5_7 -38.5(11) . . . . ?
C2_7 O1_7 C5_7 C4_7 -8.0(15) . . . . ?
Li1_1 O1_7 C5_7 C4_7 176.1(10) . . . . ?
C3_7 C4_7 C5_7 O1_7 29.0(11) . . . . ?
O1_61 Li1_1 O1_71 C5_71 -6(2) . . . . ?
O1_51 Li1_1 O1_71 C5_71 113.1(18) . . . . ?
O1_1 Li1_1 O1_71 C5_71 -125.9(17) . . . . ?
O1_61 Li1_1 O1_71 C2_71 -164(3) . . . . ?
O1_51 Li1_1 O1_71 C2_71 -45(3) . . . . ?
O1_1 Li1_1 O1_71 C2_71 77(3) . . . . ?
C5_71 O1_71 C2_71 C3_71 -9(3) . . . . ?
Li1_1 O1_71 C2_71 C3_71 150(2) . . . . ?
O1_71 C2_71 C3_71 C4_71 27(3) . . . . ?
C2_71 C3_71 C4_71 C5_71 -34(2) . . . . ?
C2_71 O1_71 C5_71 C4_71 -13(3) . . . . ?
Li1_1 O1_71 C5_71 C4_71 -175.4(18) . . . . ?
C3_71 C4_71 C5_71 O1_71 30(2) . . . . ?
C5_8 O1_8 C2_8 C3_8 27.3(14) . . . . ?
Li2_1 O1_8 C2_8 C3_8 178.9(7) . . . . ?
O1_8 C2_8 C3_8 C4_8 -32.4(14) . . . . ?
C2_8 C3_8 C4_8 C5_8 23.6(15) . . . . ?
C2_8 O1_8 C5_8 C4_8 -11.3(15) . . . . ?
Li2_1 O1_8 C5_8 C4_8 -155.1(10) . . . . ?
C3_8 C4_8 C5_8 O1_8 -8.4(16) . . . . ?
C5_81 O1_81 C2_81 C3_81 -31.6(5) . . . . ?
Li2_1 O1_81 C2_81 C3_81 104.2(4) . . . . ?
O1_81 C2_81 C3_81 C4_81 14.3(5) . . . . ?
C2_81 C3_81 C4_81 C5_81 7.3(6) . . . . ?
C2_81 O1_81 C5_81 C4_81 37.1(5) . . . . ?
Li2_1 O1_81 C5_81 C4_81 -98.0(4) . . . . ?
C3_81 C4_81 C5_81 O1_81 -27.3(6) . . . . ?
C5_9 O1_9 C2_9 C3_9 8.9(17) . . . . ?
Li2_1 O1_9 C2_9 C3_9 155.7(12) . . . . ?
O1_9 C2_9 C3_9 C4_9 -24.3(14) . . . . ?
C2_9 C3_9 C4_9 C5_9 29.9(11) . . . . ?
C2_9 O1_9 C5_9 C4_9 10.4(17) . . . . ?
Li2_1 O1_9 C5_9 C4_9 -139.4(10) . . . . ?
C3_9 C4_9 C5_9 O1_9 -24.7(13) . . . . ?
C5_91 O1_91 C2_91 C3_91 -26.0(12) . . . . ?
Li2_1 O1_91 C2_91 C3_91 150.2(8) . . . . ?
O1_91 C2_91 C3_91 C4_91 17.1(10) . . . . ?
C2_91 C3_91 C4_91 C5_91 -3.4(8) . . . . ?
C2_91 O1_91 C5_91 C4_91 23.6(12) . . . . ?
Li2_1 O1_91 C5_91 C4_91 -152.3(10) . . . . ?
C3_91 C4_91 C5_91 O1_91 -11.7(10) . . . . ?
O1_9 Li2_1 O1_10 C5_10 144.5(15) . . . . ?
O1_8 Li2_1 O1_10 C5_10 -90.4(17) . . . . ?
O6_1 Li2_1 O1_10 C5_10 18.9(17) . . . . ?
O1_9 Li2_1 O1_10 C2_10 -44(2) . . . . ?
O1_8 Li2_1 O1_10 C2_10 81(2) . . . . ?
O6_1 Li2_1 O1_10 C2_10 -170.0(19) . . . . ?
C5_10 O1_10 C2_10 C3_10 -19(2) . . . . ?
Li2_1 O1_10 C2_10 C3_10 168.9(17) . . . . ?
O1_10 C2_10 C3_10 C4_10 18(3) . . . . ?
C2_10 C3_10 C4_10 C5_10 -12(3) . . . . ?
C2_10 O1_10 C5_10 C4_10 11(2) . . . . ?
Li2_1 O1_10 C5_10 C4_10 -177(2) . . . . ?
C3_10 C4_10 C5_10 O1_10 1(3) . . . . ?
C5_110 O1_110 C2_110 C3_110 -14.5(6) . . . . ?
Li2_1 O1_110 C2_110 C3_110 -178.3(5) . . . . ?
O1_110 C2_110 C3_110 C4_110 33.3(6) . . . . ?
C2_110 C3_110 C4_110 C5_110 -38.0(6) . . . . ?
C2_110 O1_110 C5_110 C4_110 -10.2(6) . . . . ?
Li2_1 O1_110 C5_110 C4_110 154.3(6) . . . . ?
C3_110 C4_110 C5_110 O1_110 30.4(7) . . . . ?
O2_2 Li1_2 O1_11 C2_11 -59.9(12) . . . . ?
O1_12 Li1_2 O1_11 C2_11 54.9(11) . . . . ?
O1_13 Li1_2 O1_11 C2_11 166.6(9) . . . . ?
O2_2 Li1_2 O1_11 C5_11 142.9(10) . . . . ?
O1_12 Li1_2 O1_11 C5_11 -102.3(11) . . . . ?
O1_13 Li1_2 O1_11 C5_11 9.4(14) . . . . ?
C5_11 O1_11 C2_11 C3_11 9.2(12) . . . . ?
Li1_2 O1_11 C2_11 C3_11 -150.5(9) . . . . ?
O1_11 C2_11 C3_11 C4_11 -26.0(9) . . . . ?
C2_11 C3_11 C4_11 C5_11 33.2(9) . . . . ?
C2_11 O1_11 C5_11 C4_11 12.2(13) . . . . ?
Li1_2 O1_11 C5_11 C4_11 172.1(10) . . . . ?
C3_11 C4_11 C5_11 O1_11 -28.6(11) . . . . ?
C5_111 O1_111 C2_111 C3_111 -29(2) . . . . ?
Li1_2 O1_111 C2_111 C3_111 162.2(18) . . . . ?
O1_111 C2_111 C3_111 C4_111 27(2) . . . . ?
C2_111 C3_111 C4_111 C5_111 -14(2) . . . . ?
C2_111 O1_111 C5_111 C4_111 23(3) . . . . ?
Li1_2 O1_111 C5_111 C4_111 -172(2) . . . . ?
C3_111 C4_111 C5_111 O1_111 -5(2) . . . . ?
C5_12 O1_12 C2_12 C3_12 3.9(6) . . . . ?
Li1_2 O1_12 C2_12 C3_12 161.1(5) . . . . ?
O1_12 C2_12 C3_12 C4_12 -19.1(8) . . . . ?
C2_12 C3_12 C4_12 C5_12 27.6(10) . . . . ?
C2_12 O1_12 C5_12 C4_12 13.1(7) . . . . ?
Li1_2 O1_12 C5_12 C4_12 -140.8(6) . . . . ?
C3_12 C4_12 C5_12 O1_12 -25.4(9) . . . . ?
O1_113 Li1_2 O1_112 C5_112 80.5(12) . . . . ?
O2_2 Li1_2 O1_112 C5_112 -34.4(12) . . . . ?
O1_111 Li1_2 O1_112 C5_112 -170.5(12) . . . . ?
O1_113 Li1_2 O1_112 C2_112 -109.2(15) . . . . ?
O2_2 Li1_2 O1_112 C2_112 135.9(14) . . . . ?
O1_111 Li1_2 O1_112 C2_112 -0.1(18) . . . . ?
C5_112 O1_112 C2_112 C3_112 -20.8(14) . . . . ?
Li1_2 O1_112 C2_112 C3_112 168.0(13) . . . . ?
O1_112 C2_112 C3_112 C4_112 23.3(17) . . . . ?
C2_112 C3_112 C4_112 C5_112 -16.1(19) . . . . ?
C2_112 O1_112 C5_112 C4_112 12.1(17) . . . . ?
Li1_2 O1_112 C5_112 C4_112 -175.7(13) . . . . ?
C3_112 C4_112 C5_112 O1_112 3.1(19) . . . . ?
C5_13 O1_13 C2_13 C3_13 -22.8(7) . . . . ?
Li1_2 O1_13 C2_13 C3_13 -168.1(4) . . . . ?
O1_13 C2_13 C3_13 C4_13 35.8(7) . . . . ?
C2_13 C3_13 C4_13 C5_13 -35.0(8) . . . . ?
C2_13 O1_13 C5_13 C4_13 -0.2(8) . . . . ?
Li1_2 O1_13 C5_13 C4_13 141.4(5) . . . . ?
C3_13 C4_13 C5_13 O1_13 22.3(8) . . . . ?
C5_113 O1_113 C2_113 C3_113 -0.5(11) . . . . ?
Li1_2 O1_113 C2_113 C3_113 -158.2(6) . . . . ?
O1_113 C2_113 C3_113 C4_113 21.4(9) . . . . ?
C2_113 C3_113 C4_113 C5_113 -32.3(8) . . . . ?
C2_113 O1_113 C5_113 C4_113 -19.5(11) . . . . ?
Li1_2 O1_113 C5_113 C4_113 137.2(8) . . . . ?
C3_113 C4_113 C5_113 O1_113 32.0(9) . . . . ?
C5_213 O1_213 C2_213 C3_213 -21(4) . . . . ?
Li1_2 O1_213 C2_213 C3_213 158(3) . . . . ?
O1_213 C2_213 C3_213 C4_213 27(3) . . . . ?
C2_213 C3_213 C4_213 C5_213 -23(3) . . . . ?
C2_213 O1_213 C5_213 C4_213 7(4) . . . . ?
Li1_2 O1_213 C5_213 C4_213 -172(4) . . . . ?
C3_213 C4_213 C5_213 O1_213 10(3) . . . . ?
O6_2 Li2_2 O1_14 C2_14 23(2) . . . . ?
O1_16 Li2_2 O1_14 C2_14 142.2(18) . . . . ?
O1_15 Li2_2 O1_14 C2_14 -93.8(18) . . . . ?
O6_2 Li2_2 O1_14 C5_14 162.4(15) . . . . ?
O1_16 Li2_2 O1_14 C5_14 -78.7(19) . . . . ?
O1_15 Li2_2 O1_14 C5_14 45(2) . . . . ?
C5_14 O1_14 C2_14 C3_14 17(2) . . . . ?
Li2_2 O1_14 C2_14 C3_14 160.9(16) . . . . ?
O1_14 C2_14 C3_14 C4_14 6.7(19) . . . . ?
C2_14 C3_14 C4_14 C5_14 -26.4(15) . . . . ?
C2_14 O1_14 C5_14 C4_14 -34(2) . . . . ?
Li2_2 O1_14 C5_14 C4_14 -177.7(17) . . . . ?
C3_14 C4_14 C5_14 O1_14 37.2(16) . . . . ?
C5_114 O1_114 C2_114 C3_114 9.8(14) . . . . ?
Li2_2 O1_114 C2_114 C3_114 155.0(9) . . . . ?
O1_114 C2_114 C3_114 C4_114 12.7(12) . . . . ?
C2_114 C3_114 C4_114 C5_114 -29.2(10) . . . . ?
C2_114 O1_114 C5_114 C4_114 -28.7(13) . . . . ?
Li2_2 O1_114 C5_114 C4_114 -173.0(10) . . . . ?
C3_114 C4_114 C5_114 O1_114 35.6(10) . . . . ?
C5_15 O1_15 C2_15 C3_15 25.9(15) . . . . ?
Li2_2 O1_15 C2_15 C3_15 -152.3(10) . . . . ?
O1_15 C2_15 C3_15 C4_15 -35.6(12) . . . . ?
C2_15 C3_15 C4_15 C5_15 31.6(11) . . . . ?
C2_15 O1_15 C5_15 C4_15 -5.1(15) . . . . ?
Li2_2 O1_15 C5_15 C4_15 172.8(14) . . . . ?
C3_15 C4_15 C5_15 O1_15 -17.2(13) . . . . ?
O6_2 Li2_2 O1_115 C2_115 -33(2) . . . . ?
O1_116 Li2_2 O1_115 C2_115 -159(2) . . . . ?
O1_114 Li2_2 O1_115 C2_115 86(2) . . . . ?
O6_2 Li2_2 O1_115 C5_115 167.9(14) . . . . ?
O1_116 Li2_2 O1_115 C5_115 41.4(18) . . . . ?
O1_114 Li2_2 O1_115 C5_115 -73.3(18) . . . . ?
C5_115 O1_115 C2_115 C3_115 -3(2) . . . . ?
Li2_2 O1_115 C2_115 C3_115 -163.8(17) . . . . ?
O1_115 C2_115 C3_115 C4_115 24.1(16) . . . . ?
C2_115 C3_115 C4_115 C5_115 -34.8(10) . . . . ?
C2_115 O1_115 C5_115 C4_115 -19(2) . . . . ?
Li2_2 O1_115 C5_115 C4_115 143.9(13) . . . . ?
C3_115 C4_115 C5_115 O1_115 33.1(13) . . . . ?
C5_215 O1_215 C2_215 C3_215 3(2) . . . . ?
Li2_2 O1_215 C2_215 C3_215 -157.0(16) . . . . ?
O1_215 C2_215 C3_215 C4_215 21(2) . . . . ?
C2_215 C3_215 C4_215 C5_215 -34(2) . . . . ?
C2_215 O1_215 C5_215 C4_215 -26(2) . . . . ?
Li2_2 O1_215 C5_215 C4_215 130.7(18) . . . . ?
C3_215 C4_215 C5_215 O1_215 37.1(19) . . . . ?
C5_16 O1_16 C2_16 C3_16 15.3(14) . . . . ?
Li2_2 O1_16 C2_16 C3_16 -165.3(10) . . . . ?
O1_16 C2_16 C3_16 C4_16 8.3(13) . . . . ?
C2_16 C3_16 C4_16 C5_16 -27.3(16) . . . . ?
C2_16 O1_16 C5_16 C4_16 -33.0(16) . . . . ?
Li2_2 O1_16 C5_16 C4_16 147.6(12) . . . . ?
C3_16 C4_16 C5_16 O1_16 36.5(18) . . . . ?
C5_116 O1_116 C2_116 C3_116 8.9(12) . . . . ?
Li2_2 O1_116 C2_116 C3_116 167.2(8) . . . . ?
O1_116 C2_116 C3_116 C4_116 16.0(11) . . . . ?
C2_116 C3_116 C4_116 C5_116 -33.4(13) . . . . ?
C2_116 O1_116 C5_116 C4_116 -30.5(14) . . . . ?
Li2_2 O1_116 C5_116 C4_116 172.1(9) . . . . ?
C3_116 C4_116 C5_116 O1_116 39.2(15) . . . . ?


_chemical_name_systematic        3-Cr2
_chemical_name_common            
{mu-eta6,eta6-[2,3,6,7,9,10-Me6-9,10-DBA]}{Cr(CO)3Li(thf)3}2
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
